(1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

C22H21F2N7O3S — CID 134456277

IUPAC(1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCc1nc2nc(NC(=O)[C@@H]3CC3(F)F)cc(Nc3ccc(-c4ccn(C)n4)cc3S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C22H21F2N7O3S/c1-11-25-19-16(9-18(28-20(19)26-11)29-21(32)13-10-22(13,23)24)27-15-5-4-12(8-17(15)35(3,33)34)14-6-7-31(2)30-14/h4-9,13H,10H2,1-3H3,(H3,25,26,27,28,29,32)/t13-/m0/s1
InChIKeyBZVKBPSOIZTUOV-ZDUSSCGKSA-N
MW501.52 g/mol
LogP3.41
Rot. Bonds6

About (1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

(1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134456277) has the molecular formula C22H21F2N7O3S and a molecular weight of 501.52 g/mol. Its IUPAC name is (1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
PubChem CID134456277
Molecular FormulaC22H21F2N7O3S
Molecular Weight501.52 g/mol
Exact Mass501.14
IUPAC Name(1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCc1nc2nc(NC(=O)[C@@H]3CC3(F)F)cc(Nc3ccc(-c4ccn(C)n4)cc3S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C22H21F2N7O3S/c1-11-25-19-16(9-18(28-20(19)26-11)29-21(32)13-10-22(13,23)24)27-15-5-4-12(8-17(15)35(3,33)34)14-6-7-31(2)30-14/h4-9,13H,10H2,1-3H3,(H3,25,26,27,28,29,32)/t13-/m0/s1
InChIKeyBZVKBPSOIZTUOV-ZDUSSCGKSA-N
XLogP3.41
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134456277) is (1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is Cc1nc2nc(NC(=O)[C@@H]3CC3(F)F)cc(Nc3ccc(-c4ccn(C)n4)cc3S(C)(=O)=O)c2[nH]1.
What is the InChIKey of (1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The InChIKey is BZVKBPSOIZTUOV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F2N7O3S/c1-11-25-19-16(9-18(28-20(19)26-11)29-21(32)13-10-22(13,23)24)27-15-5-4-12(8-17(15)35(3,33)34)14-6-7-31(2)30-14/h4-9,13H,10H2,1-3H3,(H3,25,26,27,28,29,32)/t13-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
(1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-N-[2-methyl-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134456277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).