N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide

C29H24FN5O4S — CID 172605483

About N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide

N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide (PubChem CID 172605483) has the molecular formula C29H24FN5O4S and a molecular weight of 557.61 g/mol. Its IUPAC name is N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
• PubChem CID: 172605483
• Molecular Formula: C29H24FN5O4S
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.15
• IUPAC Name: N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
• SMILES: CS(=O)(=O)c1cc(F)ccc1N(Cc1ccc2c3c(c(N)nc2c1)COC3)C(=O)c1ccc(C2(C#N)CC2)nc1
• InChI: InChI=1S/C29H24FN5O4S/c1-40(37,38)25-11-19(30)4-6-24(25)35(28(36)18-3-7-26(33-12-18)29(16-31)8-9-29)13-17-2-5-20-21-14-39-15-22(21)27(32)34-23(20)10-17/h2-7,10-12H,8-9,13-15H2,1H3,(H2,32,34)
• InChIKey: UUHROPDIBYNKCN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 139.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?

The IUPAC name of N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide (CID 172605483) is N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?

The canonical SMILES for N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide is CS(=O)(=O)c1cc(F)ccc1N(Cc1ccc2c3c(c(N)nc2c1)COC3)C(=O)c1ccc(C2(C#N)CC2)nc1.

What is the InChIKey of N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?

The InChIKey is UUHROPDIBYNKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O4S/c1-40(37,38)25-11-19(30)4-6-24(25)35(28(36)18-3-7-26(33-12-18)29(16-31)8-9-29)13-17-2-5-20-21-14-39-15-22(21)27(32)34-23(20)10-17/h2-7,10-12H,8-9,13-15H2,1H3,(H2,32,34).

What are the key properties of N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?

N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide has a molecular weight of 557.61 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 172605483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).