5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide

C22H19ClFN3O4S — CID 58826438

IUPAC5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1O)c1ccc(Cl)s1
InChIInChI=1S/C22H19ClFN3O4S/c23-19-7-6-18(32-19)22(31)26-16-9-12(10-17(16)28)21(30)25-15-5-4-13(11-14(15)24)27-8-2-1-3-20(27)29/h1-8,11-12,16-17,28H,9-10H2,(H,25,30)(H,26,31)/t12-,16-,17+/m0/s1
InChIKeyQPPGFAPKSGKPEF-AFAVFJNCSA-N
MW475.93 g/mol
LogP3.20
Rot. Bonds5

About 5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide

5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide (PubChem CID 58826438) has the molecular formula C22H19ClFN3O4S and a molecular weight of 475.93 g/mol. Its IUPAC name is 5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide
PubChem CID58826438
Molecular FormulaC22H19ClFN3O4S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC Name5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1O)c1ccc(Cl)s1
InChIInChI=1S/C22H19ClFN3O4S/c23-19-7-6-18(32-19)22(31)26-16-9-12(10-17(16)28)21(30)25-15-5-4-13(11-14(15)24)27-8-2-1-3-20(27)29/h1-8,11-12,16-17,28H,9-10H2,(H,25,30)(H,26,31)/t12-,16-,17+/m0/s1
InChIKeyQPPGFAPKSGKPEF-AFAVFJNCSA-N
XLogP3.20
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide (CID 58826438) is 5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide is O=C(N[C@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide?
The InChIKey is QPPGFAPKSGKPEF-AFAVFJNCSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S/c23-19-7-6-18(32-19)22(31)26-16-9-12(10-17(16)28)21(30)25-15-5-4-13(11-14(15)24)27-8-2-1-3-20(27)29/h1-8,11-12,16-17,28H,9-10H2,(H,25,30)(H,26,31)/t12-,16-,17+/m0/s1.
What are the key properties of 5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide?
5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide has a molecular weight of 475.93 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide is sourced from PubChem (CID 58826438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).