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

C25H26ClFN4O3S — CID 58748347

IUPAC5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H26ClFN4O3S/c1-15(2)17-12-30(13-20(17)29-25(34)21-8-9-22(26)35-21)14-23(32)28-19-7-6-16(11-18(19)27)31-10-4-3-5-24(31)33/h3-11,15,17,20H,12-14H2,1-2H3,(H,28,32)(H,29,34)/t17-,20+/m1/s1
InChIKeyWPBOSZQUIPIGDB-XLIONFOSSA-N
MW517.03 g/mol
LogP4.02
Rot. Bonds7

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

5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 58748347) has the molecular formula C25H26ClFN4O3S and a molecular weight of 517.03 g/mol. Its IUPAC name is 5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID58748347
Molecular FormulaC25H26ClFN4O3S
Molecular Weight517.03 g/mol
Exact Mass516.14
IUPAC Name5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H26ClFN4O3S/c1-15(2)17-12-30(13-20(17)29-25(34)21-8-9-22(26)35-21)14-23(32)28-19-7-6-16(11-18(19)27)31-10-4-3-5-24(31)33/h3-11,15,17,20H,12-14H2,1-2H3,(H,28,32)(H,29,34)/t17-,20+/m1/s1
InChIKeyWPBOSZQUIPIGDB-XLIONFOSSA-N
XLogP4.02
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide (CID 58748347) is 5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide is CC(C)[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is WPBOSZQUIPIGDB-XLIONFOSSA-N. The full InChI is InChI=1S/C25H26ClFN4O3S/c1-15(2)17-12-30(13-20(17)29-25(34)21-8-9-22(26)35-21)14-23(32)28-19-7-6-16(11-18(19)27)31-10-4-3-5-24(31)33/h3-11,15,17,20H,12-14H2,1-2H3,(H,28,32)(H,29,34)/t17-,20+/m1/s1.
What are the key properties of 5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58748347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).