5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C29H37ClF2N4O4S — CID 91263739

About 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91263739) has the molecular formula C29H37ClF2N4O4S and a molecular weight of 611.16 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91263739
• Molecular Formula: C29H37ClF2N4O4S
• Molecular Weight: 611.16 g/mol
• Exact Mass: 610.22
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CC(C)(C)CN(CC1CCC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1
• InChI: InChI=1S/C29H37ClF2N4O4S/c1-29(2,3)17-35(15-18-5-4-6-18)22(14-33-28(39)23-9-10-24(30)41-23)27(38)34-19-7-8-21(20(13-19)26(31)32)36-11-12-40-16-25(36)37/h7-10,13,18,22,26H,4-6,11-12,14-17H2,1-3H3,(H,33,39)(H,34,38)/t22-/m1/s1
• InChIKey: OJHLRSCWAJCTMS-JOCHJYFZSA-N
• XLogP: 5.59
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.16
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91263739) is 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is CC(C)(C)CN(CC1CCC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1.

What is the InChIKey of 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is OJHLRSCWAJCTMS-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H37ClF2N4O4S/c1-29(2,3)17-35(15-18-5-4-6-18)22(14-33-28(39)23-9-10-24(30)41-23)27(38)34-19-7-8-21(20(13-19)26(31)32)36-11-12-40-16-25(36)37/h7-10,13,18,22,26H,4-6,11-12,14-17H2,1-3H3,(H,33,39)(H,34,38)/t22-/m1/s1.

What are the key properties of 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 611.16 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-dimethylpropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91263739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).