N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide

C31H26FN5O2 — CID 154598155

IUPACN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)c1cccnc1
InChIInChI=1S/C31H26FN5O2/c1-31(2)28(35-29(38)21-9-6-16-33-18-21)27(20-7-4-3-5-8-20)36(30(31)39)25-14-15-26-22(17-25)19-34-37(26)24-12-10-23(32)11-13-24/h3-19,27-28H,1-2H3,(H,35,38)/t27-,28-/m1/s1
InChIKeyPPVMVNHLXHVPPS-VSGBNLITSA-N
MW519.58 g/mol
LogP5.47
Rot. Bonds5

About N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide

N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 154598155) has the molecular formula C31H26FN5O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID154598155
Molecular FormulaC31H26FN5O2
Molecular Weight519.58 g/mol
Exact Mass519.21
IUPAC NameN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)c1cccnc1
InChIInChI=1S/C31H26FN5O2/c1-31(2)28(35-29(38)21-9-6-16-33-18-21)27(20-7-4-3-5-8-20)36(30(31)39)25-14-15-26-22(17-25)19-34-37(26)24-12-10-23(32)11-13-24/h3-19,27-28H,1-2H3,(H,35,38)/t27-,28-/m1/s1
InChIKeyPPVMVNHLXHVPPS-VSGBNLITSA-N
XLogP5.47
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide (CID 154598155) is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide is CC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)c1cccnc1.
What is the InChIKey of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is PPVMVNHLXHVPPS-VSGBNLITSA-N. The full InChI is InChI=1S/C31H26FN5O2/c1-31(2)28(35-29(38)21-9-6-16-33-18-21)27(20-7-4-3-5-8-20)36(30(31)39)25-14-15-26-22(17-25)19-34-37(26)24-12-10-23(32)11-13-24/h3-19,27-28H,1-2H3,(H,35,38)/t27-,28-/m1/s1.
What are the key properties of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide?
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 154598155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).