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

C26H20ClF3N4O2 — CID 138684557

IUPACN-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H20ClF3N4O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-3-2-4-17(27)11-15)20-9-10-22-16(12-20)14-31-34(22)19-7-5-18(28)6-8-19/h2-12,14,21,24H,13H2,1H3,(H,32,36)/t21-,24+/m0/s1
InChIKeyFYXQYIISBRNTCB-XUZZJYLKSA-N
MW512.92 g/mol
LogP5.44
Rot. Bonds5

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

N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 138684557) has the molecular formula C26H20ClF3N4O2 and a molecular weight of 512.92 g/mol. Its IUPAC name is N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
PubChem CID138684557
Molecular FormulaC26H20ClF3N4O2
Molecular Weight512.92 g/mol
Exact Mass512.12
IUPAC NameN-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H20ClF3N4O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-3-2-4-17(27)11-15)20-9-10-22-16(12-20)14-31-34(22)19-7-5-18(28)6-8-19/h2-12,14,21,24H,13H2,1H3,(H,32,36)/t21-,24+/m0/s1
InChIKeyFYXQYIISBRNTCB-XUZZJYLKSA-N
XLogP5.44
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
CID 165416442
(2R)-1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-N-(1H-indazol-5-yl)pyrrolidine-2-carboxamide
CID 168299719
1-(4-(1H-indazol-5-ylamino)piperidin-1-yl)-2-amino-2-(3-chlorophenyl)ethanone
CID 16662116
N-(3-Chlorobenzyl)-2-[2-(1H-pyrazol-1-yl)ethyl]-2H-indazole-6-carboxamide
CID 24760614
4-(2-chloro-4-(trifluoromethyl)phenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205829
4-(4-chloro-2-fluorophenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 52942550
N-[(3-chlorophenyl)methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
CID 58138781
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299573
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299858
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299902
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299956
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopentylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300064

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (CID 138684557) is N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The InChIKey is FYXQYIISBRNTCB-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H20ClF3N4O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-3-2-4-17(27)11-15)20-9-10-22-16(12-20)14-31-34(22)19-7-5-18(28)6-8-19/h2-12,14,21,24H,13H2,1H3,(H,32,36)/t21-,24+/m0/s1.
What are the key properties of N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 512.92 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 138684557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).