1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C31H24ClFN10O3 — CID 118334472

IUPAC1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2ccc3cnn(-c4ccc(Cl)cn4)c3c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H24ClFN10O3/c32-20-3-6-27(35-14-20)43-25-11-22(4-1-19(25)13-38-43)39-31(46)26-10-21(33)15-41(26)28(44)16-42-24-5-2-17(18-7-8-36-37-12-18)9-23(24)29(40-42)30(34)45/h1-9,11-14,21,26H,10,15-16H2,(H2,34,45)(H,39,46)
InChIKeyJYHWMPAMSZGYIW-UHFFFAOYSA-N
MW639.05 g/mol
LogP3.56
Rot. Bonds7

About 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334472) has the molecular formula C31H24ClFN10O3 and a molecular weight of 639.05 g/mol. Its IUPAC name is 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334472
Molecular FormulaC31H24ClFN10O3
Molecular Weight639.05 g/mol
Exact Mass638.17
IUPAC Name1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2ccc3cnn(-c4ccc(Cl)cn4)c3c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H24ClFN10O3/c32-20-3-6-27(35-14-20)43-25-11-22(4-1-19(25)13-38-43)39-31(46)26-10-21(33)15-41(26)28(44)16-42-24-5-2-17(18-7-8-36-37-12-18)9-23(24)29(40-42)30(34)45/h1-9,11-14,21,26H,10,15-16H2,(H2,34,45)(H,39,46)
InChIKeyJYHWMPAMSZGYIW-UHFFFAOYSA-N
XLogP3.56
TPSA166.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.05
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Related Compounds

Pha-408
CID 22291652
8-[(5-Chloro-2-{4-[(1-{2-[(2-hydroxyethyl)amino]-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 53319547
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
2-[4-[[4-[4-[[3-Carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid
CID 53324819
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-[(3S)-3-methylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10007960
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-[(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-[(3R)-3-methylpiperazin-1-yl]isonicotinoyl}amino)-1-(4-fluoro-phenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 11757505
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
8-[(5-Chloro-2-piperazin-1-ylisonicotinoyl)amino]-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 22291691
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334472) is 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2ccc3cnn(-c4ccc(Cl)cn4)c3c2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is JYHWMPAMSZGYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClFN10O3/c32-20-3-6-27(35-14-20)43-25-11-22(4-1-19(25)13-38-43)39-31(46)26-10-21(33)15-41(26)28(44)16-42-24-5-2-17(18-7-8-36-37-12-18)9-23(24)29(40-42)30(34)45/h1-9,11-14,21,26H,10,15-16H2,(H2,34,45)(H,39,46).
What are the key properties of 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 639.05 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[1-(5-chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).