N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide

C32H26FN5O2 — CID 154641927

IUPACN-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCCC1[C@@H](NC(=O)c2cccnc2)/C(=C/c2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C32H26FN5O2/c1-2-28-30(36-31(39)22-9-6-16-34-19-22)27(17-21-7-4-3-5-8-21)32(40)37(28)26-14-15-29-23(18-26)20-35-38(29)25-12-10-24(33)11-13-25/h3-20,28,30H,2H2,1H3,(H,36,39)/b27-17-/t28?,30-/m0/s1
InChIKeyUWQLCNFHINEHNS-QDQJWHNVSA-N
MW531.59 g/mol
LogP5.57
Rot. Bonds6

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

N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 154641927) has the molecular formula C32H26FN5O2 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID154641927
Molecular FormulaC32H26FN5O2
Molecular Weight531.59 g/mol
Exact Mass531.21
IUPAC NameN-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCCC1[C@@H](NC(=O)c2cccnc2)/C(=C/c2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C32H26FN5O2/c1-2-28-30(36-31(39)22-9-6-16-34-19-22)27(17-21-7-4-3-5-8-21)32(40)37(28)26-14-15-29-23(18-26)20-35-38(29)25-12-10-24(33)11-13-25/h3-20,28,30H,2H2,1H3,(H,36,39)/b27-17-/t28?,30-/m0/s1
InChIKeyUWQLCNFHINEHNS-QDQJWHNVSA-N
XLogP5.57
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 11531981
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CID 118888923
4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 118888941
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
CID 132169624
1-Methyl-1H-pyrazolo[3,4-alpha]phenazine-10-carboxylic acid (2-dimethylamino-ethyl)-amide
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CID 71283495
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5-(1~{h}-Indol-3-Ylmethyl)-1-Methyl-~{n}-(Naphthalen-1-Ylmethyl)-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridine-3-Carboxamide
CID 118933302

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide (CID 154641927) is N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide is CCC1[C@@H](NC(=O)c2cccnc2)/C(=C/c2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is UWQLCNFHINEHNS-QDQJWHNVSA-N. The full InChI is InChI=1S/C32H26FN5O2/c1-2-28-30(36-31(39)22-9-6-16-34-19-22)27(17-21-7-4-3-5-8-21)32(40)37(28)26-14-15-29-23(18-26)20-35-38(29)25-12-10-24(33)11-13-25/h3-20,28,30H,2H2,1H3,(H,36,39)/b27-17-/t28?,30-/m0/s1.
What are the key properties of N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4Z)-4-benzylidene-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 154641927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).