1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C26H23ClFN7O3 — CID 118323681

IUPAC1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H23ClFN7O3/c27-18-3-1-2-15(8-18)11-30-26(38)22-10-19(28)13-34(22)23(36)14-35-21-5-4-16(17-6-7-31-32-12-17)9-20(21)24(33-35)25(29)37/h1-9,12,19,22H,10-11,13-14H2,(H2,29,37)(H,30,38)/t19-,22+/m1/s1
InChIKeyZXFRMUCAIOABLY-KNQAVFIVSA-N
MW535.97 g/mol
LogP2.50
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323681) has the molecular formula C26H23ClFN7O3 and a molecular weight of 535.97 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118323681
Molecular FormulaC26H23ClFN7O3
Molecular Weight535.97 g/mol
Exact Mass535.15
IUPAC Name1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H23ClFN7O3/c27-18-3-1-2-15(8-18)11-30-26(38)22-10-19(28)13-34(22)23(36)14-35-21-5-4-16(17-6-7-31-32-12-17)9-20(21)24(33-35)25(29)37/h1-9,12,19,22H,10-11,13-14H2,(H2,29,37)(H,30,38)/t19-,22+/m1/s1
InChIKeyZXFRMUCAIOABLY-KNQAVFIVSA-N
XLogP2.50
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.97
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
Factor D inhibitor 6
CID 68283608
1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
CID 165416442
N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-methylpyridine-3-carboxamide
CID 56669838
N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 56683321
N-(3-Chlorobenzyl)-2-[2-(1H-pyrazol-1-yl)ethyl]-2H-indazole-6-carboxamide
CID 24760614
2-(5-(1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25114098
(1-(2-chlorophenyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)(1-methyl-1H-indol-5-yl)methanone
CID 44426955
(5Z)-5-({1-[4-chloro-2-(trifluoromethyl)benzyl]-1H-indazol-5-yl}methylidene)-3-[(trans)-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 54674257
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
(5Z)-5-({1-[4-chloro-2-(trifluoromethyl)benzyl]-1H-indazol-5-yl}methylidene)-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione
CID 58530409

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323681) is 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is ZXFRMUCAIOABLY-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H23ClFN7O3/c27-18-3-1-2-15(8-18)11-30-26(38)22-10-19(28)13-34(22)23(36)14-35-21-5-4-16(17-6-7-31-32-12-17)9-20(21)24(33-35)25(29)37/h1-9,12,19,22H,10-11,13-14H2,(H2,29,37)(H,30,38)/t19-,22+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 535.97 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).