(1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

C23H22F4N8O3S — CID 134455354

IUPAC(1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCN(c1cc(-c2cnn(C)c2)ccc1Nc1cc(NC(=O)[C@@H]2CC2(F)F)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C23H22F4N8O3S/c1-34-10-12(9-28-34)11-4-5-14(16(6-11)35(2)39(3,37)38)29-15-7-17(31-22(36)13-8-23(13,26)27)30-20-18(15)32-21(33-20)19(24)25/h4-7,9-10,13,19H,8H2,1-3H3,(H3,29,30,31,32,33,36)/t13-/m0/s1
InChIKeyUJUSMPVEFLLLJH-ZDUSSCGKSA-N
MW566.54 g/mol
LogP4.03
Rot. Bonds8

About (1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

(1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134455354) has the molecular formula C23H22F4N8O3S and a molecular weight of 566.54 g/mol. Its IUPAC name is (1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID134455354
Molecular FormulaC23H22F4N8O3S
Molecular Weight566.54 g/mol
Exact Mass566.15
IUPAC Name(1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCN(c1cc(-c2cnn(C)c2)ccc1Nc1cc(NC(=O)[C@@H]2CC2(F)F)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C23H22F4N8O3S/c1-34-10-12(9-28-34)11-4-5-14(16(6-11)35(2)39(3,37)38)29-15-7-17(31-22(36)13-8-23(13,26)27)30-20-18(15)32-21(33-20)19(24)25/h4-7,9-10,13,19H,8H2,1-3H3,(H3,29,30,31,32,33,36)/t13-/m0/s1
InChIKeyUJUSMPVEFLLLJH-ZDUSSCGKSA-N
XLogP4.03
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134455354) is (1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is CN(c1cc(-c2cnn(C)c2)ccc1Nc1cc(NC(=O)[C@@H]2CC2(F)F)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O.
What is the InChIKey of (1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is UJUSMPVEFLLLJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F4N8O3S/c1-34-10-12(9-28-34)11-4-5-14(16(6-11)35(2)39(3,37)38)29-15-7-17(31-22(36)13-8-23(13,26)27)30-20-18(15)32-21(33-20)19(24)25/h4-7,9-10,13,19H,8H2,1-3H3,(H3,29,30,31,32,33,36)/t13-/m0/s1.
What are the key properties of (1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
(1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 566.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).