5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C27H31ClF2N4O5S — CID 91143633

About 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91143633) has the molecular formula C27H31ClF2N4O5S and a molecular weight of 597.08 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91143633
• Molecular Formula: C27H31ClF2N4O5S
• Molecular Weight: 597.08 g/mol
• Exact Mass: 596.17
• IUPAC Name: 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](NC(C1CCC1)C1CC1)C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)c1ccc(Cl)s1
• InChI: InChI=1S/C27H31ClF2N4O5S/c28-22-9-8-21(40-22)26(37)31-13-18(33-24(16-4-5-16)15-2-1-3-15)25(36)32-17-6-7-19(20(12-17)39-27(29)30)34-10-11-38-14-23(34)35/h6-9,12,15-16,18,24,27,33H,1-5,10-11,13-14H2,(H,31,37)(H,32,36)/t18-,24?/m1/s1
• InChIKey: GSSAHMHREZPCFK-QFADGXAASA-N
• XLogP: 4.27
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.08
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91143633) is 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@@H](NC(C1CCC1)C1CC1)C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is GSSAHMHREZPCFK-QFADGXAASA-N. The full InChI is InChI=1S/C27H31ClF2N4O5S/c28-22-9-8-21(40-22)26(37)31-13-18(33-24(16-4-5-16)15-2-1-3-15)25(36)32-17-6-7-19(20(12-17)39-27(29)30)34-10-11-38-14-23(34)35/h6-9,12,15-16,18,24,27,33H,1-5,10-11,13-14H2,(H,31,37)(H,32,36)/t18-,24?/m1/s1.

What are the key properties of 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 597.08 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-[[cyclobutyl(cyclopropyl)methyl]amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91143633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).