(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide

C32H32F2N4O2 — CID 165139147

IUPAC(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCn1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3(C)CC3)c(F)c2)c2ccccc21
InChIInChI=1S/C32H32F2N4O2/c1-32(14-15-32)24-13-12-21(16-25(24)34)30(20-8-4-3-5-9-20)35-31(40)28-17-22(33)19-38(28)29(39)18-26-23-10-6-7-11-27(23)37(2)36-26/h3-13,16,22,28,30H,14-15,17-19H2,1-2H3,(H,35,40)/t22-,28+,30+/m1/s1
InChIKeyWJWLUPKBKOENFB-JPDBUEETSA-N
MW542.63 g/mol
LogP5.15
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139147) has the molecular formula C32H32F2N4O2 and a molecular weight of 542.63 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139147
Molecular FormulaC32H32F2N4O2
Molecular Weight542.63 g/mol
Exact Mass542.25
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCn1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3(C)CC3)c(F)c2)c2ccccc21
InChIInChI=1S/C32H32F2N4O2/c1-32(14-15-32)24-13-12-21(16-25(24)34)30(20-8-4-3-5-9-20)35-31(40)28-17-22(33)19-38(28)29(39)18-26-23-10-6-7-11-27(23)37(2)36-26/h3-13,16,22,28,30H,14-15,17-19H2,1-2H3,(H,35,40)/t22-,28+,30+/m1/s1
InChIKeyWJWLUPKBKOENFB-JPDBUEETSA-N
XLogP5.15
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-fubinaca
CID 58124399
(2'S,3R)-2'-[3-[(E)-2-[4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 56960132
(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486277
1H-Indazole-3-carboxamide, N-(1-(aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-
CID 86567357
ab-fubinaca 3-fluorobenzyl isomer
CID 121230674
Adb-phetinaca
CID 165365257
N-[3-(dimethylamino)propyl]-2-[3-(3-fluorophenyl)indazol-1-yl]acetamide
CID 56837420
N-(1-(Aminocarbonyl)-2,2-dimethylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 70969086
1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72703038
1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72704274
1-[2-[(1R,3S,5R)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72704276

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139147) is (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide is Cn1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3(C)CC3)c(F)c2)c2ccccc21.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is WJWLUPKBKOENFB-JPDBUEETSA-N. The full InChI is InChI=1S/C32H32F2N4O2/c1-32(14-15-32)24-13-12-21(16-25(24)34)30(20-8-4-3-5-9-20)35-31(40)28-17-22(33)19-38(28)29(39)18-26-23-10-6-7-11-27(23)37(2)36-26/h3-13,16,22,28,30H,14-15,17-19H2,1-2H3,(H,35,40)/t22-,28+,30+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).