cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate

C31H34ClN5O5 — CID 169207861

IUPACcyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nn(C(=O)OC3CCCC3)c3ccc(-c4cc(C#N)ccc4Cl)cc23)C1
InChIInChI=1S/C31H34ClN5O5/c1-31(2,3)42-29(39)36-14-6-7-21(18-36)28(38)34-27-24-16-20(23-15-19(17-33)10-12-25(23)32)11-13-26(24)37(35-27)30(40)41-22-8-4-5-9-22/h10-13,15-16,21-22H,4-9,14,18H2,1-3H3,(H,34,35,38)/t21-/m1/s1
InChIKeyYJOUKMFKOXSIQZ-OAQYLSRUSA-N
MW592.10 g/mol
LogP6.74
Rot. Bonds4

About cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate

cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate (PubChem CID 169207861) has the molecular formula C31H34ClN5O5 and a molecular weight of 592.10 g/mol. Its IUPAC name is cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate
PubChem CID169207861
Molecular FormulaC31H34ClN5O5
Molecular Weight592.10 g/mol
Exact Mass591.22
IUPAC Namecyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nn(C(=O)OC3CCCC3)c3ccc(-c4cc(C#N)ccc4Cl)cc23)C1
InChIInChI=1S/C31H34ClN5O5/c1-31(2,3)42-29(39)36-14-6-7-21(18-36)28(38)34-27-24-16-20(23-15-19(17-33)10-12-25(23)32)11-13-26(24)37(35-27)30(40)41-22-8-4-5-9-22/h10-13,15-16,21-22H,4-9,14,18H2,1-3H3,(H,34,35,38)/t21-/m1/s1
InChIKeyYJOUKMFKOXSIQZ-OAQYLSRUSA-N
XLogP6.74
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.10
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170822
tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208602
cyclopropylmethyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-piperidine-3-carbonyl]amino]indazole-1-carboxylate
CID 169207898
tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate
CID 169208093
hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate
CID 169207929
tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208590
tert-butyl (3R)-3-[[5-(4-amino-2-chlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169207941
propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride
CID 169208400
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate
CID 170249186
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]piperidine-4-carboxamide
CID 169207878

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate?
The IUPAC name of cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate (CID 169207861) is cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate.
What is the SMILES notation for cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate?
The canonical SMILES for cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nn(C(=O)OC3CCCC3)c3ccc(-c4cc(C#N)ccc4Cl)cc23)C1.
What is the InChIKey of cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate?
The InChIKey is YJOUKMFKOXSIQZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34ClN5O5/c1-31(2,3)42-29(39)36-14-6-7-21(18-36)28(38)34-27-24-16-20(23-15-19(17-33)10-12-25(23)32)11-13-26(24)37(35-27)30(40)41-22-8-4-5-9-22/h10-13,15-16,21-22H,4-9,14,18H2,1-3H3,(H,34,35,38)/t21-/m1/s1.
What are the key properties of cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate?
cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate has a molecular weight of 592.10 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 169207861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).