5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

C27H27ClFN5O5S — CID 58748292

About 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 58748292) has the molecular formula C27H27ClFN5O5S and a molecular weight of 588.06 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 58748292
• Molecular Formula: C27H27ClFN5O5S
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.14
• IUPAC Name: 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
• SMILES: O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OCC(=O)NC2CC2)C1)Nc1ccc(-n2ccccc2=O)cc1F
• InChI: InChI=1S/C27H27ClFN5O5S/c28-23-9-8-22(40-23)27(38)32-20-12-33(13-21(20)39-15-25(36)30-16-4-5-16)14-24(35)31-19-7-6-17(11-18(19)29)34-10-2-1-3-26(34)37/h1-3,6-11,16,20-21H,4-5,12-15H2,(H,30,36)(H,31,35)(H,32,38)/t20-,21-/m0/s1
• InChIKey: XDILPNHFKNJAPS-SFTDATJTSA-N
• XLogP: 2.41
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide (CID 58748292) is 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide is O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OCC(=O)NC2CC2)C1)Nc1ccc(-n2ccccc2=O)cc1F.

What is the InChIKey of 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?

The InChIKey is XDILPNHFKNJAPS-SFTDATJTSA-N. The full InChI is InChI=1S/C27H27ClFN5O5S/c28-23-9-8-22(40-23)27(38)32-20-12-33(13-21(20)39-15-25(36)30-16-4-5-16)14-24(35)31-19-7-6-17(11-18(19)29)34-10-2-1-3-26(34)37/h1-3,6-11,16,20-21H,4-5,12-15H2,(H,30,36)(H,31,35)(H,32,38)/t20-,21-/m0/s1.

What are the key properties of 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?

5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 588.06 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58748292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).