2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

C27H31F2N5O5S — CID 134455898

IUPAC2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCc1nc2c(Nc3ccc([C@@H]4CCCO4)cc3S(C)(=O)=O)cc(NC(=O)C3CC3(F)F)nc2n1C1CCCCO1
InChIInChI=1S/C27H31F2N5O5S/c1-15-30-24-19(31-18-9-8-16(20-6-5-11-38-20)12-21(18)40(2,36)37)13-22(33-26(35)17-14-27(17,28)29)32-25(24)34(15)23-7-3-4-10-39-23/h8-9,12-13,17,20,23H,3-7,10-11,14H2,1-2H3,(H2,31,32,33,35)/t17?,20-,23?/m0/s1
InChIKeyVNASGIKYPAULRR-GTPZEUEISA-N
MW575.64 g/mol
LogP5.03
Rot. Bonds7

About 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134455898) has the molecular formula C27H31F2N5O5S and a molecular weight of 575.64 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
PubChem CID134455898
Molecular FormulaC27H31F2N5O5S
Molecular Weight575.64 g/mol
Exact Mass575.20
IUPAC Name2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCc1nc2c(Nc3ccc([C@@H]4CCCO4)cc3S(C)(=O)=O)cc(NC(=O)C3CC3(F)F)nc2n1C1CCCCO1
InChIInChI=1S/C27H31F2N5O5S/c1-15-30-24-19(31-18-9-8-16(20-6-5-11-38-20)12-21(18)40(2,36)37)13-22(33-26(35)17-14-27(17,28)29)32-25(24)34(15)23-7-3-4-10-39-23/h8-9,12-13,17,20,23H,3-7,10-11,14H2,1-2H3,(H2,31,32,33,35)/t17?,20-,23?/m0/s1
InChIKeyVNASGIKYPAULRR-GTPZEUEISA-N
XLogP5.03
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134455898) is 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is Cc1nc2c(Nc3ccc([C@@H]4CCCO4)cc3S(C)(=O)=O)cc(NC(=O)C3CC3(F)F)nc2n1C1CCCCO1.
What is the InChIKey of 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The InChIKey is VNASGIKYPAULRR-GTPZEUEISA-N. The full InChI is InChI=1S/C27H31F2N5O5S/c1-15-30-24-19(31-18-9-8-16(20-6-5-11-38-20)12-21(18)40(2,36)37)13-22(33-26(35)17-14-27(17,28)29)32-25(24)34(15)23-7-3-4-10-39-23/h8-9,12-13,17,20,23H,3-7,10-11,14H2,1-2H3,(H2,31,32,33,35)/t17?,20-,23?/m0/s1.
What are the key properties of 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 575.64 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134455898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).