1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane

C15H18ClF4N3O — CID 163220662

IUPAC1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane
SMILESC/C=C(\NC)c1c(Cl)c(F)c(C(O)C(F)(F)F)c2[nH]ncc12.CC
InChIInChI=1S/C13H12ClF4N3O.C2H6/c1-3-6(19-2)7-5-4-20-21-11(5)8(10(15)9(7)14)12(22)13(16,17)18;1-2/h3-4,12,19,22H,1-2H3,(H,20,21);1-2H3/b6-3-;
InChIKeyNKGTZMPODRWMHP-AQPBACSKSA-N
MW367.77 g/mol
LogP4.56
Rot. Bonds3

About 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane

1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane (PubChem CID 163220662) has the molecular formula C15H18ClF4N3O and a molecular weight of 367.77 g/mol. Its IUPAC name is 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane.

Molecular Properties

Compound Name1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane
PubChem CID163220662
Molecular FormulaC15H18ClF4N3O
Molecular Weight367.77 g/mol
Exact Mass367.11
IUPAC Name1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane
SMILESC/C=C(\NC)c1c(Cl)c(F)c(C(O)C(F)(F)F)c2[nH]ncc12.CC
InChIInChI=1S/C13H12ClF4N3O.C2H6/c1-3-6(19-2)7-5-4-20-21-11(5)8(10(15)9(7)14)12(22)13(16,17)18;1-2/h3-4,12,19,22H,1-2H3,(H,20,21);1-2H3/b6-3-;
InChIKeyNKGTZMPODRWMHP-AQPBACSKSA-N
XLogP4.56
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.77
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine
CID 163220698
N-[5-[5-chloro-6-fluoro-7-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]formamide
CID 163220955
1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one
CID 134373643
cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(1-hydroxyethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164520285
cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2,2,2-trifluoro-1-methoxyethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164520475
N-[6-[5-chloro-6-fluoro-7-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 176792855
N-[6-[5-chloro-6-fluoro-7-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 176792891
N-[6-[5-chloro-6-fluoro-7-(2-methylpropanoyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide
CID 163220648
5-chloro-6-fluoro-4-imidazo[1,2-a]pyridin-6-yl-7-propan-2-yl-1H-indazole
CID 175746767
(1R)-1-(2-chloro-6-fluorophenyl)-2,2,2-trifluoroethanol
CID 130512088
methyl 7-chloro-4-fluoro-1H-indazole-5-carboxylate
CID 155161685
N-[6-[5-chloro-6-fluoro-7-(1-methoxypropyl)-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]formamide
CID 163220935

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane?
The IUPAC name of 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane (CID 163220662) is 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane.
What is the SMILES notation for 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane?
The canonical SMILES for 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane is C/C=C(\NC)c1c(Cl)c(F)c(C(O)C(F)(F)F)c2[nH]ncc12.CC.
What is the InChIKey of 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane?
The InChIKey is NKGTZMPODRWMHP-AQPBACSKSA-N. The full InChI is InChI=1S/C13H12ClF4N3O.C2H6/c1-3-6(19-2)7-5-4-20-21-11(5)8(10(15)9(7)14)12(22)13(16,17)18;1-2/h3-4,12,19,22H,1-2H3,(H,20,21);1-2H3/b6-3-;.
What are the key properties of 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane?
1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane has a molecular weight of 367.77 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylamino)prop-1-enyl]-1H-indazol-7-yl]-2,2,2-trifluoroethanol;ethane is sourced from PubChem (CID 163220662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).