N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide

C28H21ClFN5O2S — CID 154994015

IUPACN-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESC[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(c2ccc(Cl)s2)[C@H]1NC(=O)c1cccnc1
InChIInChI=1S/C28H21ClFN5O2S/c1-16-25(33-27(36)17-3-2-12-31-14-17)26(23-10-11-24(29)38-23)34(28(16)37)21-8-9-22-18(13-21)15-32-35(22)20-6-4-19(30)5-7-20/h2-16,25-26H,1H3,(H,33,36)/t16-,25-,26?/m0/s1
InChIKeyAUZBBUJSTVQZCP-JBJUSDGFSA-N
MW546.03 g/mol
LogP5.80
Rot. Bonds5

About N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide

N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 154994015) has the molecular formula C28H21ClFN5O2S and a molecular weight of 546.03 g/mol. Its IUPAC name is N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID154994015
Molecular FormulaC28H21ClFN5O2S
Molecular Weight546.03 g/mol
Exact Mass545.11
IUPAC NameN-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESC[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(c2ccc(Cl)s2)[C@H]1NC(=O)c1cccnc1
InChIInChI=1S/C28H21ClFN5O2S/c1-16-25(33-27(36)17-3-2-12-31-14-17)26(23-10-11-24(29)38-23)34(28(16)37)21-8-9-22-18(13-21)15-32-35(22)20-6-4-19(30)5-7-20/h2-16,25-26H,1H3,(H,33,36)/t16-,25-,26?/m0/s1
InChIKeyAUZBBUJSTVQZCP-JBJUSDGFSA-N
XLogP5.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.03
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide (CID 154994015) is N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide is C[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(c2ccc(Cl)s2)[C@H]1NC(=O)c1cccnc1.
What is the InChIKey of N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is AUZBBUJSTVQZCP-JBJUSDGFSA-N. The full InChI is InChI=1S/C28H21ClFN5O2S/c1-16-25(33-27(36)17-3-2-12-31-14-17)26(23-10-11-24(29)38-23)34(28(16)37)21-8-9-22-18(13-21)15-32-35(22)20-6-4-19(30)5-7-20/h2-16,25-26H,1H3,(H,33,36)/t16-,25-,26?/m0/s1.
What are the key properties of N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 546.03 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-2-(5-chlorothiophen-2-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 154994015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).