1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C33H27ClF2N6O3 — CID 123568244

IUPAC1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H27ClF2N6O3/c1-18(43)32-25-12-20(21-14-37-19(2)38-15-21)10-11-28(25)42(40-32)17-30(44)41-16-22(35)13-29(41)33(45)39-27-9-5-7-24(31(27)36)23-6-3-4-8-26(23)34/h3-12,14-15,22,29H,13,16-17H2,1-2H3,(H,39,45)
InChIKeyIBAALFJDCTWVJH-UHFFFAOYSA-N
MW629.07 g/mol
LogP6.04
Rot. Bonds7

About 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123568244) has the molecular formula C33H27ClF2N6O3 and a molecular weight of 629.07 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID123568244
Molecular FormulaC33H27ClF2N6O3
Molecular Weight629.07 g/mol
Exact Mass628.18
IUPAC Name1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H27ClF2N6O3/c1-18(43)32-25-12-20(21-14-37-19(2)38-15-21)10-11-28(25)42(40-32)17-30(44)41-16-22(35)13-29(41)33(45)39-27-9-5-7-24(31(27)36)23-6-3-4-8-26(23)34/h3-12,14-15,22,29H,13,16-17H2,1-2H3,(H,39,45)
InChIKeyIBAALFJDCTWVJH-UHFFFAOYSA-N
XLogP6.04
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Danicopan
CID 118323590
8-{[2-(4-{[1-(2-Amino-2-oxoethyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5-chloroisonicotinoyl]amino}-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53322170
8-({5-Chloro-2-[(3S)-3,4-dimethylpiperazin-1-yl]isonicotinoyl}amino)-1-(4-fluoro-phenyl)-4,5-dihydro-1H-benzo[g]-indazole-3-carboxamide
CID 9985550
8-{[5-Chloro-2-(4-isopropylpiperazin-1-yl)isonicotinoyl]-amino}-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 10008543
8-[(5-Chloro-2-{[2-(dimethylamino)ethyl]amino}-isonicotinoyl)amino]-1-(4-fluoro-phenyl)-4,5-dihydro-1Hbenzo[g]indazole-3-carboxamide
CID 10098997
8-[[5-chloro-2-[(3R)-3,4-dimethylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10257503
8-({5-Chloro-2-[[2-(dimethylamino)ethyl](methyl)amino]isonicotinoyl}amino)-1-(4-fluorophenyl)-4,5-dihydro-1h-benzo[g]indazole-3-carboxamide
CID 22291687
2-(6-chloro-5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 24180462
8-({5-Chloro-2-[4-({1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}methyl)piperazin-1-yl]isonicotinoyl}amino)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53318194
8-({5-Chloro-2-[4-({1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}methyl)piperazin-1-yl]isonicotinoyl}amino)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53319546
8-[(5-Chloro-2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}isonicotinoyl)amino]-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53322167
2-chloro-N-[(2R)-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122193793

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 123568244) is 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IBAALFJDCTWVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF2N6O3/c1-18(43)32-25-12-20(21-14-37-19(2)38-15-21)10-11-28(25)42(40-32)17-30(44)41-16-22(35)13-29(41)33(45)39-27-9-5-7-24(31(27)36)23-6-3-4-8-26(23)34/h3-12,14-15,22,29H,13,16-17H2,1-2H3,(H,39,45).
What are the key properties of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 629.07 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123568244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).