N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C39H38F2N6O4S — CID 162701457

About N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 162701457) has the molecular formula C39H38F2N6O4S and a molecular weight of 724.83 g/mol. Its IUPAC name is N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 162701457
• Molecular Formula: C39H38F2N6O4S
• Molecular Weight: 724.83 g/mol
• Exact Mass: 724.26
• IUPAC Name: N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3c4ccccc4N=C(c4ccc(C(=O)NC5CC(F)(F)C5)s4)[C@H]3C)cc2)c1
• InChI: InChI=1S/C39H38F2N6O4S/c1-23-17-28(34(42-20-23)46-21-38(22-46)13-15-51-16-14-38)35(48)43-26-9-7-25(8-10-26)37(50)47-24(2)33(45-29-5-3-4-6-30(29)47)31-11-12-32(52-31)36(49)44-27-18-39(40,41)19-27/h3-12,17,20,24,27H,13-16,18-19,21-22H2,1-2H3,(H,43,48)(H,44,49)/t24-/m1/s1
• InChIKey: WFKYTDAOGUTNSX-XMMPIXPASA-N
• XLogP: 7.02
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.83
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 162701457) is N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3c4ccccc4N=C(c4ccc(C(=O)NC5CC(F)(F)C5)s4)[C@H]3C)cc2)c1.

What is the InChIKey of N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The InChIKey is WFKYTDAOGUTNSX-XMMPIXPASA-N. The full InChI is InChI=1S/C39H38F2N6O4S/c1-23-17-28(34(42-20-23)46-21-38(22-46)13-15-51-16-14-38)35(48)43-26-9-7-25(8-10-26)37(50)47-24(2)33(45-29-5-3-4-6-30(29)47)31-11-12-32(52-31)36(49)44-27-18-39(40,41)19-27/h3-12,17,20,24,27H,13-16,18-19,21-22H2,1-2H3,(H,43,48)(H,44,49)/t24-/m1/s1.

What are the key properties of N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 724.83 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-3-[5-[(3,3-difluorocyclobutyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 162701457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).