1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide

C32H29ClF4N8O4 — CID 123987284

IUPAC1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C32H29ClF4N8O4/c33-21-5-2-10-39-27(21)19-4-1-6-22(26(19)35)41-30(48)24-12-17(34)14-44(24)25(46)15-45-23-8-7-18(13-20(23)28(42-45)29(38)47)40-31(49)43-11-3-9-32(36,37)16-43/h1-2,4-8,10,13,17,24H,3,9,11-12,14-16H2,(H2,38,47)(H,40,49)(H,41,48)
InChIKeyLQKRFWUWXZBCHJ-UHFFFAOYSA-N
MW701.08 g/mol
LogP4.83
Rot. Bonds7

About 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide

1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide (PubChem CID 123987284) has the molecular formula C32H29ClF4N8O4 and a molecular weight of 701.08 g/mol. Its IUPAC name is 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
PubChem CID123987284
Molecular FormulaC32H29ClF4N8O4
Molecular Weight701.08 g/mol
Exact Mass700.19
IUPAC Name1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C32H29ClF4N8O4/c33-21-5-2-10-39-27(21)19-4-1-6-22(26(19)35)41-30(48)24-12-17(34)14-44(24)25(46)15-45-23-8-7-18(13-20(23)28(42-45)29(38)47)40-31(49)43-11-3-9-32(36,37)16-43/h1-2,4-8,10,13,17,24H,3,9,11-12,14-16H2,(H2,38,47)(H,40,49)(H,41,48)
InChIKeyLQKRFWUWXZBCHJ-UHFFFAOYSA-N
XLogP4.83
TPSA155.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.08
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide with MolForge

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Related Compounds

Factor D inhibitor 6
CID 68283608
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
2-tert-butyl-1'-(3-chloro-1H-indole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967949
2-tert-butyl-1'-(3-chloro-1H-indole-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967950
1-[2-[(1R,3S,5R)-3-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009743
US9951086, Example 30
CID 118172870
US9951086, Example 28
CID 118172944
US9951086, Example 87
CID 118173145
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazole-3-carboxamide
CID 130300006
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide
CID 130300248
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
CID 130300256

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide (CID 123987284) is 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide?
The InChIKey is LQKRFWUWXZBCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF4N8O4/c33-21-5-2-10-39-27(21)19-4-1-6-22(26(19)35)41-30(48)24-12-17(34)14-44(24)25(46)15-45-23-8-7-18(13-20(23)28(42-45)29(38)47)40-31(49)43-11-3-9-32(36,37)16-43/h1-2,4-8,10,13,17,24H,3,9,11-12,14-16H2,(H2,38,47)(H,40,49)(H,41,48).
What are the key properties of 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide?
1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide has a molecular weight of 701.08 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide is sourced from PubChem (CID 123987284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).