2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

C28H33FN8O4S — CID 134456591

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

2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134456591) has the molecular formula C28H33FN8O4S and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 134456591
• Molecular Formula: C28H33FN8O4S
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.23
• IUPAC Name: 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• SMILES: Cc1nc2c(Nc3ccc(-c4cnn(C)c4)cc3N(C)S(C)(=O)=O)cc(NC(=O)C3CC3F)nc2n1C1CCCCO1
• InChI: InChI=1S/C28H33FN8O4S/c1-16-31-26-22(32-21-9-8-17(18-14-30-35(2)15-18)11-23(21)36(3)42(4,39)40)13-24(34-28(38)19-12-20(19)29)33-27(26)37(16)25-7-5-6-10-41-25/h8-9,11,13-15,19-20,25H,5-7,10,12H2,1-4H3,(H2,32,33,34,38)
• InChIKey: LYVMPGWPOQTVJG-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134456591) is 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is Cc1nc2c(Nc3ccc(-c4cnn(C)c4)cc3N(C)S(C)(=O)=O)cc(NC(=O)C3CC3F)nc2n1C1CCCCO1.

What is the InChIKey of 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The InChIKey is LYVMPGWPOQTVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O4S/c1-16-31-26-22(32-21-9-8-17(18-14-30-35(2)15-18)11-23(21)36(3)42(4,39)40)13-24(34-28(38)19-12-20(19)29)33-27(26)37(16)25-7-5-6-10-41-25/h8-9,11,13-15,19-20,25H,5-7,10,12H2,1-4H3,(H2,32,33,34,38).

What are the key properties of 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 596.69 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134456591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).