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

C27H29ClFN5O3S — CID 42643389

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

5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 42643389) has the molecular formula C27H29ClFN5O3S and a molecular weight of 558.08 g/mol. Its IUPAC name is 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 42643389
• Molecular Formula: C27H29ClFN5O3S
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.17
• IUPAC Name: 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• SMILES: O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN1CCCC1)Nc1ccc(-n2ccccc2=O)cc1F
• InChI: InChI=1S/C27H29ClFN5O3S/c28-24-9-8-23(38-24)27(37)30-18-13-20(16-32-10-3-4-11-32)33(15-18)17-25(35)31-22-7-6-19(14-21(22)29)34-12-2-1-5-26(34)36/h1-2,5-9,12,14,18,20H,3-4,10-11,13,15-17H2,(H,30,37)(H,31,35)/t18-,20+/m1/s1
• InChIKey: GUAAWHKIGRPHKA-QUCCMNQESA-N
• XLogP: 3.60
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 42643389) is 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide is O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN1CCCC1)Nc1ccc(-n2ccccc2=O)cc1F.

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

The InChIKey is GUAAWHKIGRPHKA-QUCCMNQESA-N. The full InChI is InChI=1S/C27H29ClFN5O3S/c28-24-9-8-23(38-24)27(37)30-18-13-20(16-32-10-3-4-11-32)33(15-18)17-25(35)31-22-7-6-19(14-21(22)29)34-12-2-1-5-26(34)36/h1-2,5-9,12,14,18,20H,3-4,10-11,13,15-17H2,(H,30,37)(H,31,35)/t18-,20+/m1/s1.

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

5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 558.08 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42643389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).