N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide

C30H27F3N4O2 — CID 167017749

IUPACN-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
SMILESC[C@@]1(CC(F)F)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(c2ccccc2)C1NC(=O)C1CC1
InChIInChI=1S/C30H27F3N4O2/c1-30(16-25(32)33)27(35-28(38)19-7-8-19)26(18-5-3-2-4-6-18)36(29(30)39)23-13-14-24-20(15-23)17-34-37(24)22-11-9-21(31)10-12-22/h2-6,9-15,17,19,25-27H,7-8,16H2,1H3,(H,35,38)/t26?,27?,30-/m0/s1
InChIKeyMKPRFFRSRKDRBT-VSBJFVJKSA-N
MW532.57 g/mol
LogP5.81
Rot. Bonds7

About N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide

N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 167017749) has the molecular formula C30H27F3N4O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID167017749
Molecular FormulaC30H27F3N4O2
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC NameN-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
SMILESC[C@@]1(CC(F)F)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(c2ccccc2)C1NC(=O)C1CC1
InChIInChI=1S/C30H27F3N4O2/c1-30(16-25(32)33)27(35-28(38)19-7-8-19)26(18-5-3-2-4-6-18)36(29(30)39)23-13-14-24-20(15-23)17-34-37(24)22-11-9-21(31)10-12-22/h2-6,9-15,17,19,25-27H,7-8,16H2,1H3,(H,35,38)/t26?,27?,30-/m0/s1
InChIKeyMKPRFFRSRKDRBT-VSBJFVJKSA-N
XLogP5.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (CID 167017749) is N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is C[C@@]1(CC(F)F)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(c2ccccc2)C1NC(=O)C1CC1.
What is the InChIKey of N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is MKPRFFRSRKDRBT-VSBJFVJKSA-N. The full InChI is InChI=1S/C30H27F3N4O2/c1-30(16-25(32)33)27(35-28(38)19-7-8-19)26(18-5-3-2-4-6-18)36(29(30)39)23-13-14-24-20(15-23)17-34-37(24)22-11-9-21(31)10-12-22/h2-6,9-15,17,19,25-27H,7-8,16H2,1H3,(H,35,38)/t26?,27?,30-/m0/s1.
What are the key properties of N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 532.57 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 167017749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).