2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C30H33F2N9O3S — CID 134456195

IUPAC2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1cc(Nc2cc(Nc3ccc(-c4nn(C)cc4C)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1
InChIInChI=1S/C30H33F2N9O3S/c1-16-15-40(4)39-26(16)19-9-10-20(22(13-19)45(5,42)43)35-21-14-24(36-23-12-17(2)33-18(3)34-23)37-29-27(21)38-30(28(31)32)41(29)25-8-6-7-11-44-25/h9-10,12-15,25,28H,6-8,11H2,1-5H3,(H2,33,34,35,36,37)
InChIKeySPOQSQGLKDHKOA-UHFFFAOYSA-N
MW637.72 g/mol
LogP6.07
Rot. Bonds8

About 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456195) has the molecular formula C30H33F2N9O3S and a molecular weight of 637.72 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134456195
Molecular FormulaC30H33F2N9O3S
Molecular Weight637.72 g/mol
Exact Mass637.24
IUPAC Name2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1cc(Nc2cc(Nc3ccc(-c4nn(C)cc4C)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1
InChIInChI=1S/C30H33F2N9O3S/c1-16-15-40(4)39-26(16)19-9-10-20(22(13-19)45(5,42)43)35-21-14-24(36-23-12-17(2)33-18(3)34-23)37-29-27(21)38-30(28(31)32)41(29)25-8-6-7-11-44-25/h9-10,12-15,25,28H,6-8,11H2,1-5H3,(H2,33,34,35,36,37)
InChIKeySPOQSQGLKDHKOA-UHFFFAOYSA-N
XLogP6.07
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456195) is 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is Cc1cc(Nc2cc(Nc3ccc(-c4nn(C)cc4C)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1.
What is the InChIKey of 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is SPOQSQGLKDHKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N9O3S/c1-16-15-40(4)39-26(16)19-9-10-20(22(13-19)45(5,42)43)35-21-14-24(36-23-12-17(2)33-18(3)34-23)37-29-27(21)38-30(28(31)32)41(29)25-8-6-7-11-44-25/h9-10,12-15,25,28H,6-8,11H2,1-5H3,(H2,33,34,35,36,37).
What are the key properties of 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 637.72 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).