3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

C98H95F6N27O5 — CID 158926049

IUPAC3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESC=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)NC1CC(F)(F)C1.C=C1C=CC(C(C)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)=CN1.CC(CCC(C)(C)C)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.CCCCC(F)(F)c1noc2cc(Nc3[nH]nc4ncccc34)ccc12.CCCCC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C21H18N6O.C21H25N5O.C20H18F2N6O.2C18H17F2N5O/c1-12-5-6-14(11-23-12)13(2)19-16-8-7-15(10-18(16)28-27-19)24-21-20-17(25-26-21)4-3-9-22-20;1-13(9-10-21(2,3)4)18-15-8-7-14(12-17(15)27-26-18)23-20-19-16(24-25-20)6-5-11-22-19;1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-18-15(26-27-19)3-2-6-23-18;1-2-3-8-18(19,20)16-12-7-6-11(10-14(12)26-25-16)22-17-15-13(23-24-17)5-4-9-21-15;1-2-3-8-18(19,20)15-12-7-6-11(10-14(12)26-25-15)22-17-13-5-4-9-21-16(13)23-24-17/h3-11,13,23H,1H2,2H3,(H2,24,25,26);5-8,11-13H,9-10H2,1-4H3,(H2,23,24,25);2-6,8,13,24H,1,7,9-10H2,(H2,25,26,27);4-7,9-10H,2-3,8H2,1H3,(H2,22,23,24);4-7,9-10H,2-3,8H2,1H3,(H2,21,22,23,24)
InChIKeyJILKMXNSFDFGEE-UHFFFAOYSA-N
MW1845.01 g/mol
LogP24.81
Rot. Bonds27

About 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 158926049) has the molecular formula C98H95F6N27O5 and a molecular weight of 1845.01 g/mol. Its IUPAC name is 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID158926049
Molecular FormulaC98H95F6N27O5
Molecular Weight1845.01 g/mol
Exact Mass1843.79
IUPAC Name3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESC=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)NC1CC(F)(F)C1.C=C1C=CC(C(C)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)=CN1.CC(CCC(C)(C)C)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.CCCCC(F)(F)c1noc2cc(Nc3[nH]nc4ncccc34)ccc12.CCCCC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C21H18N6O.C21H25N5O.C20H18F2N6O.2C18H17F2N5O/c1-12-5-6-14(11-23-12)13(2)19-16-8-7-15(10-18(16)28-27-19)24-21-20-17(25-26-21)4-3-9-22-20;1-13(9-10-21(2,3)4)18-15-8-7-14(12-17(15)27-26-18)23-20-19-16(24-25-20)6-5-11-22-19;1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-18-15(26-27-19)3-2-6-23-18;1-2-3-8-18(19,20)16-12-7-6-11(10-14(12)26-25-16)22-17-15-13(23-24-17)5-4-9-21-15;1-2-3-8-18(19,20)15-12-7-6-11(10-14(12)26-25-15)22-17-13-5-4-9-21-16(13)23-24-17/h3-11,13,23H,1H2,2H3,(H2,24,25,26);5-8,11-13H,9-10H2,1-4H3,(H2,23,24,25);2-6,8,13,24H,1,7,9-10H2,(H2,25,26,27);4-7,9-10H,2-3,8H2,1H3,(H2,22,23,24);4-7,9-10H,2-3,8H2,1H3,(H2,21,22,23,24)
InChIKeyJILKMXNSFDFGEE-UHFFFAOYSA-N
XLogP24.81
TPSA422.21 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001845.01
LogP ≤ 524.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopentyl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134189978
3-cyclobutyl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134189979
3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190027
3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190211
3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190008
3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190062
3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190074
3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190078
3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190096
3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190120
3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190207
N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-amine
CID 134190220

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 158926049) is 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is C=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)NC1CC(F)(F)C1.C=C1C=CC(C(C)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)=CN1.CC(CCC(C)(C)C)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.CCCCC(F)(F)c1noc2cc(Nc3[nH]nc4ncccc34)ccc12.CCCCC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.
What is the InChIKey of 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is JILKMXNSFDFGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O.C21H25N5O.C20H18F2N6O.2C18H17F2N5O/c1-12-5-6-14(11-23-12)13(2)19-16-8-7-15(10-18(16)28-27-19)24-21-20-17(25-26-21)4-3-9-22-20;1-13(9-10-21(2,3)4)18-15-8-7-14(12-17(15)27-26-18)23-20-19-16(24-25-20)6-5-11-22-19;1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-18-15(26-27-19)3-2-6-23-18;1-2-3-8-18(19,20)16-12-7-6-11(10-14(12)26-25-16)22-17-15-13(23-24-17)5-4-9-21-15;1-2-3-8-18(19,20)15-12-7-6-11(10-14(12)26-25-15)22-17-13-5-4-9-21-16(13)23-24-17/h3-11,13,23H,1H2,2H3,(H2,24,25,26);5-8,11-13H,9-10H2,1-4H3,(H2,23,24,25);2-6,8,13,24H,1,7,9-10H2,(H2,25,26,27);4-7,9-10H,2-3,8H2,1H3,(H2,22,23,24);4-7,9-10H,2-3,8H2,1H3,(H2,21,22,23,24).
What are the key properties of 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 1845.01 g/mol, XLogP of 24.81, 27 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 158926049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).