N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride

C22H23Cl2N5O — CID 169207855

IUPACN-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride
SMILESCC(C)NC1CC(C(=O)Nc2n[nH]c3ccc(-c4cc(C#N)ccc4Cl)cc23)C1.Cl
InChIInChI=1S/C22H22ClN5O.ClH/c1-12(2)25-16-8-15(9-16)22(29)26-21-18-10-14(4-6-20(18)27-28-21)17-7-13(11-24)3-5-19(17)23;/h3-7,10,12,15-16,25H,8-9H2,1-2H3,(H2,26,27,28,29);1H
InChIKeyAAIRYHNPBIZAHP-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.89
Rot. Bonds5

About N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride

N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride (PubChem CID 169207855) has the molecular formula C22H23Cl2N5O and a molecular weight of 444.37 g/mol. Its IUPAC name is N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride
PubChem CID169207855
Molecular FormulaC22H23Cl2N5O
Molecular Weight444.37 g/mol
Exact Mass443.13
IUPAC NameN-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride
SMILESCC(C)NC1CC(C(=O)Nc2n[nH]c3ccc(-c4cc(C#N)ccc4Cl)cc23)C1.Cl
InChIInChI=1S/C22H22ClN5O.ClH/c1-12(2)25-16-8-15(9-16)22(29)26-21-18-10-14(4-6-20(18)27-28-21)17-7-13(11-24)3-5-19(17)23;/h3-7,10,12,15-16,25H,8-9H2,1-2H3,(H2,26,27,28,29);1H
InChIKeyAAIRYHNPBIZAHP-UHFFFAOYSA-N
XLogP4.89
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.89
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-(methylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169208450
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-(cyclopropylamino)cyclobutane-1-carboxamide
CID 169208416
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169207867
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-(2-fluoroethylamino)cyclobutane-1-carboxamide
CID 169207868
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-chloro-4-methylphenyl)-1H-indazol-3-yl]piperidine-3-carboxamide;hydrochloride
CID 169208592
(3R)-N-[5-(4-amino-2-chlorophenyl)-1H-indazol-3-yl]piperidine-3-carboxamide;dihydrochloride
CID 169208126

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride?
The IUPAC name of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride (CID 169207855) is N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride is CC(C)NC1CC(C(=O)Nc2n[nH]c3ccc(-c4cc(C#N)ccc4Cl)cc23)C1.Cl.
What is the InChIKey of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride?
The InChIKey is AAIRYHNPBIZAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O.ClH/c1-12(2)25-16-8-15(9-16)22(29)26-21-18-10-14(4-6-20(18)27-28-21)17-7-13(11-24)3-5-19(17)23;/h3-7,10,12,15-16,25H,8-9H2,1-2H3,(H2,26,27,28,29);1H.
What are the key properties of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride?
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride has a molecular weight of 444.37 g/mol, XLogP of 4.89, 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-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride is sourced from PubChem (CID 169207855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).