N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C27H33N5O5S — CID 134456058

About N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456058) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134456058
• Molecular Formula: C27H33N5O5S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.22
• IUPAC Name: N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: Cc1nc2c(Nc3ccc([C@H]4CCCO4)cc3S(C)(=O)=O)cc(NC(=O)C3CC3)nc2n1C1CCCCO1
• InChI: InChI=1S/C27H33N5O5S/c1-16-28-25-20(29-19-11-10-18(21-6-5-13-36-21)14-22(19)38(2,34)35)15-23(31-27(33)17-8-9-17)30-26(25)32(16)24-7-3-4-12-37-24/h10-11,14-15,17,21,24H,3-9,12-13H2,1-2H3,(H2,29,30,31,33)/t21-,24?/m1/s1
• InChIKey: YIWDBKYWTXHWSM-CILPGNKCSA-N
• XLogP: 4.79
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456058) is N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cc1nc2c(Nc3ccc([C@H]4CCCO4)cc3S(C)(=O)=O)cc(NC(=O)C3CC3)nc2n1C1CCCCO1.

What is the InChIKey of N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The InChIKey is YIWDBKYWTXHWSM-CILPGNKCSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-16-28-25-20(29-19-11-10-18(21-6-5-13-36-21)14-22(19)38(2,34)35)15-23(31-27(33)17-8-9-17)30-26(25)32(16)24-7-3-4-12-37-24/h10-11,14-15,17,21,24H,3-9,12-13H2,1-2H3,(H2,29,30,31,33)/t21-,24?/m1/s1.

What are the key properties of N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 539.66 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).