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

C23H22ClFN4O3S — CID 58748343

IUPAC5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCC(C(=O)Nc1ccc(-n2ccccc2=O)cc1F)N1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C23H22ClFN4O3S/c1-14(28-11-9-15(13-28)26-23(32)19-7-8-20(24)33-19)22(31)27-18-6-5-16(12-17(18)25)29-10-3-2-4-21(29)30/h2-8,10,12,14-15H,9,11,13H2,1H3,(H,26,32)(H,27,31)/t14?,15-/m1/s1
InChIKeyBJMRHDBLLZNUTL-YSSOQSIOSA-N
MW488.97 g/mol
LogP3.52
Rot. Bonds6

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

5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 58748343) has the molecular formula C23H22ClFN4O3S and a molecular weight of 488.97 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID58748343
Molecular FormulaC23H22ClFN4O3S
Molecular Weight488.97 g/mol
Exact Mass488.11
IUPAC Name5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCC(C(=O)Nc1ccc(-n2ccccc2=O)cc1F)N1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C23H22ClFN4O3S/c1-14(28-11-9-15(13-28)26-23(32)19-7-8-20(24)33-19)22(31)27-18-6-5-16(12-17(18)25)29-10-3-2-4-21(29)30/h2-8,10,12,14-15H,9,11,13H2,1H3,(H,26,32)(H,27,31)/t14?,15-/m1/s1
InChIKeyBJMRHDBLLZNUTL-YSSOQSIOSA-N
XLogP3.52
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.52
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)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide (CID 58748343) is 5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide is CC(C(=O)Nc1ccc(-n2ccccc2=O)cc1F)N1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of 5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is BJMRHDBLLZNUTL-YSSOQSIOSA-N. The full InChI is InChI=1S/C23H22ClFN4O3S/c1-14(28-11-9-15(13-28)26-23(32)19-7-8-20(24)33-19)22(31)27-18-6-5-16(12-17(18)25)29-10-3-2-4-21(29)30/h2-8,10,12,14-15H,9,11,13H2,1H3,(H,26,32)(H,27,31)/t14?,15-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 488.97 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58748343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).