N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide

C22H20ClN5O — CID 169208416

IUPACN-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide
SMILESN#Cc1ccc(Cl)c(-c2ccc3[nH]nc(NC(=O)C4CC(NC5CC5)C4)c3c2)c1
InChIInChI=1S/C22H20ClN5O/c23-19-5-1-12(11-24)7-17(19)13-2-6-20-18(10-13)21(28-27-20)26-22(29)14-8-16(9-14)25-15-3-4-15/h1-2,5-7,10,14-16,25H,3-4,8-9H2,(H2,26,27,28,29)
InChIKeyMVDIYKHVFNMVTK-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.22
Rot. Bonds5

About N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide

N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide (PubChem CID 169208416) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide
PubChem CID169208416
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC NameN-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide
SMILESN#Cc1ccc(Cl)c(-c2ccc3[nH]nc(NC(=O)C4CC(NC5CC5)C4)c3c2)c1
InChIInChI=1S/C22H20ClN5O/c23-19-5-1-12(11-24)7-17(19)13-2-6-20-18(10-13)21(28-27-20)26-22(29)14-8-16(9-14)25-15-3-4-15/h1-2,5-7,10,14-16,25H,3-4,8-9H2,(H2,26,27,28,29)
InChIKeyMVDIYKHVFNMVTK-UHFFFAOYSA-N
XLogP4.22
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopentylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169208370
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]piperidine-4-carboxamide
CID 169207878
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-(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
tert-butyl (5R)-5-[[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate
CID 169208093
(3R)-N-[5-(5-acetyl-2-chlorophenyl)-1H-indazol-3-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 169208014
(3R)-N-[5-(2-chlorophenyl)-1H-indazol-3-yl]piperidine-3-carboxamide
CID 169207870
N-[5-(5-carbamoyl-2-chlorophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169208499
(3R)-N-[5-(2,4-dichlorophenyl)-1H-indazol-3-yl]piperidine-3-carboxamide
CID 169207900
N-[5-(4-amino-2-chlorophenyl)-1H-indazol-3-yl]piperidine-3-carboxamide
CID 169207949

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide?
The IUPAC name of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide (CID 169208416) is N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide?
The canonical SMILES for N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide is N#Cc1ccc(Cl)c(-c2ccc3[nH]nc(NC(=O)C4CC(NC5CC5)C4)c3c2)c1.
What is the InChIKey of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide?
The InChIKey is MVDIYKHVFNMVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-19-5-1-12(11-24)7-17(19)13-2-6-20-18(10-13)21(28-27-20)26-22(29)14-8-16(9-14)25-15-3-4-15/h1-2,5-7,10,14-16,25H,3-4,8-9H2,(H2,26,27,28,29).
What are the key properties of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide?
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide is sourced from PubChem (CID 169208416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).