4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine

C40H45BrF4N10O2 — CID 158688637

IUPAC4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine
SMILESCc1cc(C)n(-c2cc(C(Br)c3ncco3)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2cc(Cc3ncco3)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C20H22BrF2N5O.C20H23F2N5O/c1-12-9-13(2)28(27-12)17-11-14(18(21)19-24-7-8-29-19)10-16(26-17)25-15-3-5-20(22,23)6-4-15;1-13-9-14(2)27(26-13)18-11-15(12-19-23-7-8-28-19)10-17(25-18)24-16-3-5-20(21,22)6-4-16/h7-11,15,18H,3-6H2,1-2H3,(H,25,26);7-11,16H,3-6,12H2,1-2H3,(H,24,25)
InChIKeyIGBDUGHOMXCDHH-UHFFFAOYSA-N
MW853.76 g/mol
LogP9.80
Rot. Bonds10

About 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine

4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine (PubChem CID 158688637) has the molecular formula C40H45BrF4N10O2 and a molecular weight of 853.76 g/mol. Its IUPAC name is 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine
PubChem CID158688637
Molecular FormulaC40H45BrF4N10O2
Molecular Weight853.76 g/mol
Exact Mass852.28
IUPAC Name4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine
SMILESCc1cc(C)n(-c2cc(C(Br)c3ncco3)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2cc(Cc3ncco3)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C20H22BrF2N5O.C20H23F2N5O/c1-12-9-13(2)28(27-12)17-11-14(18(21)19-24-7-8-29-19)10-16(26-17)25-15-3-5-20(22,23)6-4-15;1-13-9-14(2)27(26-13)18-11-15(12-19-23-7-8-28-19)10-17(25-18)24-16-3-5-20(21,22)6-4-16/h7-11,15,18H,3-6H2,1-2H3,(H,25,26);7-11,16H,3-6,12H2,1-2H3,(H,24,25)
InChIKeyIGBDUGHOMXCDHH-UHFFFAOYSA-N
XLogP9.80
TPSA137.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.76
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine with MolForge

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Related Compounds

N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine
CID 132207418
4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine
CID 139300330
4-chloro-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;2-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-N-(1,3-oxazol-2-ylmethyl)pyridine-2,4-diamine;1,3-oxazol-2-ylmethanamine
CID 160965113

Frequently Asked Questions

What is the IUPAC name of 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine?
The IUPAC name of 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine (CID 158688637) is 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine?
The canonical SMILES for 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine is Cc1cc(C)n(-c2cc(C(Br)c3ncco3)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2cc(Cc3ncco3)cc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine?
The InChIKey is IGBDUGHOMXCDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF2N5O.C20H23F2N5O/c1-12-9-13(2)28(27-12)17-11-14(18(21)19-24-7-8-29-19)10-16(26-17)25-15-3-5-20(22,23)6-4-15;1-13-9-14(2)27(26-13)18-11-15(12-19-23-7-8-28-19)10-17(25-18)24-16-3-5-20(21,22)6-4-16/h7-11,15,18H,3-6H2,1-2H3,(H,25,26);7-11,16H,3-6,12H2,1-2H3,(H,24,25).
What are the key properties of 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine?
4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine has a molecular weight of 853.76 g/mol, XLogP of 9.80, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(1,3-oxazol-2-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 158688637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).