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

C32H28FN5O2 — CID 154598141

IUPACN-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCC[C@@H]1[C@@H](NC(=O)c2cccnc2)[C@H](Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C32H28FN5O2/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/h3-16,18-20,27-28,30H,2,17H2,1H3,(H,36,39)/t27-,28+,30-/m0/s1
InChIKeyWDWFZTVQNMEUND-LXQNXJGFSA-N
MW533.61 g/mol
LogP5.34
Rot. Bonds7

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

N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 154598141) has the molecular formula C32H28FN5O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID154598141
Molecular FormulaC32H28FN5O2
Molecular Weight533.61 g/mol
Exact Mass533.22
IUPAC NameN-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCC[C@@H]1[C@@H](NC(=O)c2cccnc2)[C@H](Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C32H28FN5O2/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/h3-16,18-20,27-28,30H,2,17H2,1H3,(H,36,39)/t27-,28+,30-/m0/s1
InChIKeyWDWFZTVQNMEUND-LXQNXJGFSA-N
XLogP5.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide (CID 154598141) is N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide is CC[C@@H]1[C@@H](NC(=O)c2cccnc2)[C@H](Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is WDWFZTVQNMEUND-LXQNXJGFSA-N. The full InChI is InChI=1S/C32H28FN5O2/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/h3-16,18-20,27-28,30H,2,17H2,1H3,(H,36,39)/t27-,28+,30-/m0/s1.
What are the key properties of N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 154598141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).