cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

C27H30FN7O4S — CID 134512815

About cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134512815) has the molecular formula C27H30FN7O4S and a molecular weight of 567.65 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 134512815
• Molecular Formula: C27H30FN7O4S
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.21
• IUPAC Name: cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• SMILES: Cc1nc2c(Nc3ccc(-c4cn(C)cn4)cc3S(C)(=O)=O)cc(NC(=O)[C@@H]3C[C@@H]3F)nc2n1C1CCCCO1
• InChI: InChI=1S/C27H30FN7O4S/c1-15-30-25-20(31-19-8-7-16(10-22(19)40(3,37)38)21-13-34(2)14-29-21)12-23(33-27(36)17-11-18(17)28)32-26(25)35(15)24-6-4-5-9-39-24/h7-8,10,12-14,17-18,24H,4-6,9,11H2,1-3H3,(H2,31,32,33,36)/t17-,18+,24?/m1/s1
• InChIKey: OSOMYHSKEHKJDG-IHHKOXMGSA-N
• XLogP: 4.28
• TPSA: 133.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134512815) is cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is Cc1nc2c(Nc3ccc(-c4cn(C)cn4)cc3S(C)(=O)=O)cc(NC(=O)[C@@H]3C[C@@H]3F)nc2n1C1CCCCO1.

What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The InChIKey is OSOMYHSKEHKJDG-IHHKOXMGSA-N. The full InChI is InChI=1S/C27H30FN7O4S/c1-15-30-25-20(31-19-8-7-16(10-22(19)40(3,37)38)21-13-34(2)14-29-21)12-23(33-27(36)17-11-18(17)28)32-26(25)35(15)24-6-4-5-9-39-24/h7-8,10,12-14,17-18,24H,4-6,9,11H2,1-3H3,(H2,31,32,33,36)/t17-,18+,24?/m1/s1.

What are the key properties of cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134512815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).