1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide

C35H31ClF2N8O3 — CID 123574218

IUPAC1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12
InChIInChI=1S/C35H31ClF2N8O3/c36-26-8-2-1-6-23(26)24-7-5-9-27(31(24)38)42-34(49)29-15-22(37)18-45(29)30(47)19-46-28-11-10-20(14-25(28)32(43-46)33(39)48)21-16-40-35(41-17-21)44-12-3-4-13-44/h1-2,5-11,14,16-17,22,29H,3-4,12-13,15,18-19H2,(H2,39,48)(H,42,49)
InChIKeyNEOHBOUCJJKPPP-UHFFFAOYSA-N
MW685.14 g/mol
LogP5.23
Rot. Bonds8

About 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide

1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide (PubChem CID 123574218) has the molecular formula C35H31ClF2N8O3 and a molecular weight of 685.14 g/mol. Its IUPAC name is 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide
PubChem CID123574218
Molecular FormulaC35H31ClF2N8O3
Molecular Weight685.14 g/mol
Exact Mass684.22
IUPAC Name1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12
InChIInChI=1S/C35H31ClF2N8O3/c36-26-8-2-1-6-23(26)24-7-5-9-27(31(24)38)42-34(49)29-15-22(37)18-45(29)30(47)19-46-28-11-10-20(14-25(28)32(43-46)33(39)48)21-16-40-35(41-17-21)44-12-3-4-13-44/h1-2,5-11,14,16-17,22,29H,3-4,12-13,15,18-19H2,(H2,39,48)(H,42,49)
InChIKeyNEOHBOUCJJKPPP-UHFFFAOYSA-N
XLogP5.23
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.14
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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
N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
CID 46906653
8-[[5-Chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 53316873
8-{[5-Chloro-2-(4-{[1-(2-cyanoethyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)isonicotinoyl]amino}-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53316875
8-(5-chloro-2-(4-((1,5-dimethyl-1H-pyrazol-4-yl)methyl)piperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53318191
8-(5-chloro-2-(4-((1-ethyl-1H-pyrazol-4-yl)methyl)piperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53318192
8-(5-chloro-2-(4-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)piperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53319542
8-[[5-Chloro-2-[4-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 53322168
8-[[5-Chloro-2-[4-[[1-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 53322171

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide (CID 123574218) is 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.
What is the InChIKey of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide?
The InChIKey is NEOHBOUCJJKPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF2N8O3/c36-26-8-2-1-6-23(26)24-7-5-9-27(31(24)38)42-34(49)29-15-22(37)18-45(29)30(47)19-46-28-11-10-20(14-25(28)32(43-46)33(39)48)21-16-40-35(41-17-21)44-12-3-4-13-44/h1-2,5-11,14,16-17,22,29H,3-4,12-13,15,18-19H2,(H2,39,48)(H,42,49).
What are the key properties of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide?
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide has a molecular weight of 685.14 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide is sourced from PubChem (CID 123574218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).