6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile

C27H27Cl2N5O — CID 123137837

IUPAC6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ccc(C3=CCN(C(=O)C4(N)CCCC4)CC3)cc21
InChIInChI=1S/C27H27Cl2N5O/c1-17(21-7-5-20(28)15-23(21)29)34-25-14-19(4-6-22(25)24(16-30)32-34)18-8-12-33(13-9-18)26(35)27(31)10-2-3-11-27/h4-8,14-15,17H,2-3,9-13,31H2,1H3
InChIKeyMSEUUYHUVVYQMM-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.71
Rot. Bonds4

About 6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile

6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile (PubChem CID 123137837) has the molecular formula C27H27Cl2N5O and a molecular weight of 508.45 g/mol. Its IUPAC name is 6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile
PubChem CID123137837
Molecular FormulaC27H27Cl2N5O
Molecular Weight508.45 g/mol
Exact Mass507.16
IUPAC Name6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ccc(C3=CCN(C(=O)C4(N)CCCC4)CC3)cc21
InChIInChI=1S/C27H27Cl2N5O/c1-17(21-7-5-20(28)15-23(21)29)34-25-14-19(4-6-22(25)24(16-30)32-34)18-8-12-33(13-9-18)26(35)27(31)10-2-3-11-27/h4-8,14-15,17H,2-3,9-13,31H2,1H3
InChIKeyMSEUUYHUVVYQMM-UHFFFAOYSA-N
XLogP5.71
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 130444799
azetidin-2-yl-[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 149056884
1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
CID 91659463
[1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 130444235
6-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-(2,4-dichlorophenyl)ethyl]benzimidazole
CID 78120801
1-amino-N-[1-(2,4-dichlorophenyl)ethyl]cyclopentane-1-carboxamide
CID 54924993
6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134210914
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71582608
[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
CID 78121024
1-[(6S)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134339419
1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134335306
[(2S)-1-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]urea
CID 122138997

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile?
The IUPAC name of 6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile (CID 123137837) is 6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile.
What is the SMILES notation for 6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile?
The canonical SMILES for 6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile is CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ccc(C3=CCN(C(=O)C4(N)CCCC4)CC3)cc21.
What is the InChIKey of 6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile?
The InChIKey is MSEUUYHUVVYQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O/c1-17(21-7-5-20(28)15-23(21)29)34-25-14-19(4-6-22(25)24(16-30)32-34)18-8-12-33(13-9-18)26(35)27(31)10-2-3-11-27/h4-8,14-15,17H,2-3,9-13,31H2,1H3.
What are the key properties of 6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile?
6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile has a molecular weight of 508.45 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile is sourced from PubChem (CID 123137837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).