5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C26H29ClF4N4O5S — CID 91256786

About 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91256786) has the molecular formula C26H29ClF4N4O5S and a molecular weight of 621.05 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91256786
• Molecular Formula: C26H29ClF4N4O5S
• Molecular Weight: 621.05 g/mol
• Exact Mass: 620.15
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F)N(CC(F)F)CC1CCC1)c1ccc(Cl)s1
• InChI: InChI=1S/C26H29ClF4N4O5S/c27-21-7-6-20(41-21)25(38)32-11-18(34(13-22(28)29)12-15-2-1-3-15)24(37)33-17-5-4-16(10-19(17)40-26(30)31)35-8-9-39-14-23(35)36/h4-7,10,15,18,22,26H,1-3,8-9,11-14H2,(H,32,38)(H,33,37)/t18-/m0/s1
• InChIKey: CJVSIMCEYRALGE-SFHVURJKSA-N
• XLogP: 4.47
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.05
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91256786) is 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F)N(CC(F)F)CC1CCC1)c1ccc(Cl)s1.

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

The InChIKey is CJVSIMCEYRALGE-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29ClF4N4O5S/c27-21-7-6-20(41-21)25(38)32-11-18(34(13-22(28)29)12-15-2-1-3-15)24(37)33-17-5-4-16(10-19(17)40-26(30)31)35-8-9-39-14-23(35)36/h4-7,10,15,18,22,26H,1-3,8-9,11-14H2,(H,32,38)(H,33,37)/t18-/m0/s1.

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

5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 621.05 g/mol, XLogP of 4.47, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91256786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).