2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine

C27H27F2N7O2S — CID 158040466

IUPAC2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
SMILESCc1cc(Cc2cc(Nc3ccc(-c4nn(C)cc4C)cc3S(C)(=O)=O)c3c(n2)CC(C(F)F)=N3)nc(C)n1
InChIInChI=1S/C27H27F2N7O2S/c1-14-13-36(4)35-25(14)17-6-7-20(24(9-17)39(5,37)38)33-21-11-19(10-18-8-15(2)30-16(3)31-18)32-22-12-23(27(28)29)34-26(21)22/h6-9,11,13,27H,10,12H2,1-5H3,(H,32,33)
InChIKeyFIHFMCKNIPLGPK-UHFFFAOYSA-N
MW551.62 g/mol
LogP4.83
Rot. Bonds7

About 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine

2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine (PubChem CID 158040466) has the molecular formula C27H27F2N7O2S and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
PubChem CID158040466
Molecular FormulaC27H27F2N7O2S
Molecular Weight551.62 g/mol
Exact Mass551.19
IUPAC Name2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
SMILESCc1cc(Cc2cc(Nc3ccc(-c4nn(C)cc4C)cc3S(C)(=O)=O)c3c(n2)CC(C(F)F)=N3)nc(C)n1
InChIInChI=1S/C27H27F2N7O2S/c1-14-13-36(4)35-25(14)17-6-7-20(24(9-17)39(5,37)38)33-21-11-19(10-18-8-15(2)30-16(3)31-18)32-22-12-23(27(28)29)34-26(21)22/h6-9,11,13,27H,10,12H2,1-5H3,(H,32,33)
InChIKeyFIHFMCKNIPLGPK-UHFFFAOYSA-N
XLogP4.83
TPSA115.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
The IUPAC name of 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine (CID 158040466) is 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine is Cc1cc(Cc2cc(Nc3ccc(-c4nn(C)cc4C)cc3S(C)(=O)=O)c3c(n2)CC(C(F)F)=N3)nc(C)n1.
What is the InChIKey of 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
The InChIKey is FIHFMCKNIPLGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O2S/c1-14-13-36(4)35-25(14)17-6-7-20(24(9-17)39(5,37)38)33-21-11-19(10-18-8-15(2)30-16(3)31-18)32-22-12-23(27(28)29)34-26(21)22/h6-9,11,13,27H,10,12H2,1-5H3,(H,32,33).
What are the key properties of 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine has a molecular weight of 551.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine is sourced from PubChem (CID 158040466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).