N-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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

C42H39FN6O4S — CID 162701464

IUPACN-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3c4ccccc4N=C(c4ccc(C(=O)Nc5c(C)cccc5F)s4)[C@H]3C)cc2)c1
InChIInChI=1S/C42H39FN6O4S/c1-25-21-30(38(44-22-25)48-23-42(24-48)17-19-53-20-18-42)39(50)45-29-13-11-28(12-14-29)41(52)49-27(3)37(46-32-9-4-5-10-33(32)49)34-15-16-35(54-34)40(51)47-36-26(2)7-6-8-31(36)43/h4-16,21-22,27H,17-20,23-24H2,1-3H3,(H,45,50)(H,47,51)/t27-/m1/s1
InChIKeyPNMHUDKWAGISBV-HHHXNRCGSA-N
MW742.88 g/mol
LogP8.19
Rot. Bonds7

About N-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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-[(2-fluoro-6-methylphenyl)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 162701464) has the molecular formula C42H39FN6O4S and a molecular weight of 742.88 g/mol. Its IUPAC name is N-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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 NameN-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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 CID162701464
Molecular FormulaC42H39FN6O4S
Molecular Weight742.88 g/mol
Exact Mass742.27
IUPAC NameN-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3c4ccccc4N=C(c4ccc(C(=O)Nc5c(C)cccc5F)s4)[C@H]3C)cc2)c1
InChIInChI=1S/C42H39FN6O4S/c1-25-21-30(38(44-22-25)48-23-42(24-48)17-19-53-20-18-42)39(50)45-29-13-11-28(12-14-29)41(52)49-27(3)37(46-32-9-4-5-10-33(32)49)34-15-16-35(54-34)40(51)47-36-26(2)7-6-8-31(36)43/h4-16,21-22,27H,17-20,23-24H2,1-3H3,(H,45,50)(H,47,51)/t27-/m1/s1
InChIKeyPNMHUDKWAGISBV-HHHXNRCGSA-N
XLogP8.19
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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-[(2-fluoro-6-methylphenyl)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 162701464) is N-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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-[(2-fluoro-6-methylphenyl)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-[(2-fluoro-6-methylphenyl)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)Nc5c(C)cccc5F)s4)[C@H]3C)cc2)c1.
What is the InChIKey of N-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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 PNMHUDKWAGISBV-HHHXNRCGSA-N. The full InChI is InChI=1S/C42H39FN6O4S/c1-25-21-30(38(44-22-25)48-23-42(24-48)17-19-53-20-18-42)39(50)45-29-13-11-28(12-14-29)41(52)49-27(3)37(46-32-9-4-5-10-33(32)49)34-15-16-35(54-34)40(51)47-36-26(2)7-6-8-31(36)43/h4-16,21-22,27H,17-20,23-24H2,1-3H3,(H,45,50)(H,47,51)/t27-/m1/s1.
What are the key properties of N-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)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-[(2-fluoro-6-methylphenyl)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 742.88 g/mol, XLogP of 8.19, 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-[(2-fluoro-6-methylphenyl)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 162701464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).