N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene

C29H41F3N6O — CID 143258745

IUPACN-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene
SMILESC=CC.CCN(CC1CCC1)c1nc2c(cc1CN(C/C(C)=C/CC(F)(F)F)c1cc(C)on1)c(C)nn2C
InChIInChI=1S/C26H35F3N6O.C3H6/c1-6-34(15-20-8-7-9-20)24-21(13-22-19(4)31-33(5)25(22)30-24)16-35(23-12-18(3)36-32-23)14-17(2)10-11-26(27,28)29;1-3-2/h10,12-13,20H,6-9,11,14-16H2,1-5H3;3H,1H2,2H3/b17-10+;
InChIKeyUNCQRPNHWIJBAK-LZMXEPDESA-N
MW546.68 g/mol
LogP7.30
Rot. Bonds10

About N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene

N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene (PubChem CID 143258745) has the molecular formula C29H41F3N6O and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene.

Molecular Properties

Compound NameN-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene
PubChem CID143258745
Molecular FormulaC29H41F3N6O
Molecular Weight546.68 g/mol
Exact Mass546.33
IUPAC NameN-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene
SMILESC=CC.CCN(CC1CCC1)c1nc2c(cc1CN(C/C(C)=C/CC(F)(F)F)c1cc(C)on1)c(C)nn2C
InChIInChI=1S/C26H35F3N6O.C3H6/c1-6-34(15-20-8-7-9-20)24-21(13-22-19(4)31-33(5)25(22)30-24)16-35(23-12-18(3)36-32-23)14-17(2)10-11-26(27,28)29;1-3-2/h10,12-13,20H,6-9,11,14-16H2,1-5H3;3H,1H2,2H3/b17-10+;
InChIKeyUNCQRPNHWIJBAK-LZMXEPDESA-N
XLogP7.30
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene with MolForge

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Related Compounds

7-(difluoromethyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 654942
5-[1-[3-[5-(4-Cyclopropylphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-1,2-oxazole
CID 90005922
N-(5-methyl-3-isoxazolyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1249699
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 53500752
6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-N-[(4-fluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 178294971
N-[[6-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 11556246
(5-{[(3,5-Bis-trifluoromethyl-benzyl)-(5-methyl-isoxazol-3-yl)-amino]-methyl}-1,3-dimethyl-1h-pyrazolo[3,4-b]pyridin-6-yl)-cyclobutylmethyl-ethyl-amine
CID 11692839
N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 57444384
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-(dicyclopropylmethylamino)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 57444385
N-(5-methyl-1,2-oxazol-3-yl)-5-[[6-(trifluoromethyl)pyridin-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063098
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[(dicyclopropylamino)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 87868298
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[N-(dicyclopropylmethyl)anilino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 87898508

Frequently Asked Questions

What is the IUPAC name of N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene?
The IUPAC name of N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene (CID 143258745) is N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene.
What is the SMILES notation for N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene?
The canonical SMILES for N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene is C=CC.CCN(CC1CCC1)c1nc2c(cc1CN(C/C(C)=C/CC(F)(F)F)c1cc(C)on1)c(C)nn2C.
What is the InChIKey of N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene?
The InChIKey is UNCQRPNHWIJBAK-LZMXEPDESA-N. The full InChI is InChI=1S/C26H35F3N6O.C3H6/c1-6-34(15-20-8-7-9-20)24-21(13-22-19(4)31-33(5)25(22)30-24)16-35(23-12-18(3)36-32-23)14-17(2)10-11-26(27,28)29;1-3-2/h10,12-13,20H,6-9,11,14-16H2,1-5H3;3H,1H2,2H3/b17-10+;.
What are the key properties of N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene?
N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene has a molecular weight of 546.68 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoro-2-methylpent-2-enyl]-1,2-oxazol-3-amine;prop-1-ene is sourced from PubChem (CID 143258745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).