N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

C27H22ClF3N4O2 — CID 154598113

IUPACN-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESC[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2Cl)[C@H]1NC(=O)C(C)(F)F
InChIInChI=1S/C27H22ClF3N4O2/c1-15-23(33-26(37)27(2,30)31)24(20-5-3-4-6-21(20)28)34(25(15)36)19-11-12-22-16(13-19)14-32-35(22)18-9-7-17(29)8-10-18/h3-15,23-24H,1-2H3,(H,33,37)/t15-,23-,24+/m0/s1
InChIKeyNHERBAWKDSAHOV-KVFOXVCZSA-N
MW526.95 g/mol
LogP5.68
Rot. Bonds5

About N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 154598113) has the molecular formula C27H22ClF3N4O2 and a molecular weight of 526.95 g/mol. Its IUPAC name is N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
PubChem CID154598113
Molecular FormulaC27H22ClF3N4O2
Molecular Weight526.95 g/mol
Exact Mass526.14
IUPAC NameN-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESC[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2Cl)[C@H]1NC(=O)C(C)(F)F
InChIInChI=1S/C27H22ClF3N4O2/c1-15-23(33-26(37)27(2,30)31)24(20-5-3-4-6-21(20)28)34(25(15)36)19-11-12-22-16(13-19)14-32-35(22)18-9-7-17(29)8-10-18/h3-15,23-24H,1-2H3,(H,33,37)/t15-,23-,24+/m0/s1
InChIKeyNHERBAWKDSAHOV-KVFOXVCZSA-N
XLogP5.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 154598189
2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 154641900
1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 175158042
N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 154598273
N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 155249726
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
N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 154598296
N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 152859429
2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide
CID 155433265
N-[(2R,3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 138684660
benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 154598116
N-[(2S,3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 138684522

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (CID 154598113) is N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is C[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2Cl)[C@H]1NC(=O)C(C)(F)F.
What is the InChIKey of N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The InChIKey is NHERBAWKDSAHOV-KVFOXVCZSA-N. The full InChI is InChI=1S/C27H22ClF3N4O2/c1-15-23(33-26(37)27(2,30)31)24(20-5-3-4-6-21(20)28)34(25(15)36)19-11-12-22-16(13-19)14-32-35(22)18-9-7-17(29)8-10-18/h3-15,23-24H,1-2H3,(H,33,37)/t15-,23-,24+/m0/s1.
What are the key properties of N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 526.95 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 154598113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).