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

C21H19ClFN5O — CID 169207868

IUPACN-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide
SMILESN#Cc1ccc(Cl)c(-c2ccc3[nH]nc(NC(=O)C4CC(NCCF)C4)c3c2)c1
InChIInChI=1S/C21H19ClFN5O/c22-18-3-1-12(11-24)7-16(18)13-2-4-19-17(10-13)20(28-27-19)26-21(29)14-8-15(9-14)25-6-5-23/h1-4,7,10,14-15,25H,5-6,8-9H2,(H2,26,27,28,29)
InChIKeyDHESRKZOKLYYTH-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.03
Rot. Bonds6

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

N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide (PubChem CID 169207868) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide
PubChem CID169207868
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC NameN-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide
SMILESN#Cc1ccc(Cl)c(-c2ccc3[nH]nc(NC(=O)C4CC(NCCF)C4)c3c2)c1
InChIInChI=1S/C21H19ClFN5O/c22-18-3-1-12(11-24)7-16(18)13-2-4-19-17(10-13)20(28-27-19)26-21(29)14-8-15(9-14)25-6-5-23/h1-4,7,10,14-15,25H,5-6,8-9H2,(H2,26,27,28,29)
InChIKeyDHESRKZOKLYYTH-UHFFFAOYSA-N
XLogP4.03
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.03
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-(2-fluoroethylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169207867
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]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-(cyclopentylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169208370
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
N-[5-(5-carbamoyl-2-chlorophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169208499
(3R)-N-[5-(2-chlorophenyl)-1H-indazol-3-yl]piperidine-3-carboxamide
CID 169207870
N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 170170455
(3R)-N-[5-(2,4-dichlorophenyl)-1H-indazol-3-yl]piperidine-3-carboxamide
CID 169207900

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide?
The IUPAC name of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide (CID 169207868) is N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide?
The canonical SMILES for N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide is N#Cc1ccc(Cl)c(-c2ccc3[nH]nc(NC(=O)C4CC(NCCF)C4)c3c2)c1.
What is the InChIKey of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide?
The InChIKey is DHESRKZOKLYYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c22-18-3-1-12(11-24)7-16(18)13-2-4-19-17(10-13)20(28-27-19)26-21(29)14-8-15(9-14)25-6-5-23/h1-4,7,10,14-15,25H,5-6,8-9H2,(H2,26,27,28,29).
What are the key properties of N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide?
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(2-fluoroethylamino)cyclobutane-1-carboxamide has a molecular weight of 411.87 g/mol, XLogP of 4.03, 6 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-(2-fluoroethylamino)cyclobutane-1-carboxamide is sourced from PubChem (CID 169207868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).