tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate

C27H30ClN5O3 — CID 169208093

IUPACtert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2n[nH]c3ccc(-c4cc(C#N)ccc4Cl)cc23)CCC1(C)C
InChIInChI=1S/C27H30ClN5O3/c1-26(2,3)36-25(35)33-15-18(10-11-27(33,4)5)24(34)30-23-20-13-17(7-9-22(20)31-32-23)19-12-16(14-29)6-8-21(19)28/h6-9,12-13,18H,10-11,15H2,1-5H3,(H2,30,31,32,34)/t18-/m1/s1
InChIKeyJBGVFPKFDCJSSO-GOSISDBHSA-N
MW508.02 g/mol
LogP6.12
Rot. Bonds3

About tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate

tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 169208093) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate
PubChem CID169208093
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Nametert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2n[nH]c3ccc(-c4cc(C#N)ccc4Cl)cc23)CCC1(C)C
InChIInChI=1S/C27H30ClN5O3/c1-26(2,3)36-25(35)33-15-18(10-11-27(33,4)5)24(34)30-23-20-13-17(7-9-22(20)31-32-23)19-12-16(14-29)6-8-21(19)28/h6-9,12-13,18H,10-11,15H2,1-5H3,(H2,30,31,32,34)/t18-/m1/s1
InChIKeyJBGVFPKFDCJSSO-GOSISDBHSA-N
XLogP6.12
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]piperidine-4-carboxamide
CID 169207878
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(methylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169208450
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide
CID 169208416
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169207855
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopentylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169208370
cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate
CID 169207861
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide
CID 169207868
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169207867
N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 170170455
N-[5-(5-carbamoyl-2-chlorophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169208499
propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride
CID 169208400
(3R)-N-[5-(5-acetyl-2-chlorophenyl)-1H-indazol-3-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 169208014

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate (CID 169208093) is tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2n[nH]c3ccc(-c4cc(C#N)ccc4Cl)cc23)CCC1(C)C.
What is the InChIKey of tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is JBGVFPKFDCJSSO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-26(2,3)36-25(35)33-15-18(10-11-27(33,4)5)24(34)30-23-20-13-17(7-9-22(20)31-32-23)19-12-16(14-29)6-8-21(19)28/h6-9,12-13,18H,10-11,15H2,1-5H3,(H2,30,31,32,34)/t18-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 508.02 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 169208093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).