(2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide

C18H12ClF4N5O2 — CID 156841929

IUPAC(2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1nc(Cl)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF4N5O2/c1-17(30,8-28-14-3-2-9(20)4-11(14)15(19)27-28)16(29)26-10-5-12(18(21,22)23)13(6-24)25-7-10/h2-5,7,30H,8H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyJVQWDYJXNUOECS-KRWDZBQOSA-N
MW441.77 g/mol
LogP3.50
Rot. Bonds4

About (2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide

(2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide (PubChem CID 156841929) has the molecular formula C18H12ClF4N5O2 and a molecular weight of 441.77 g/mol. Its IUPAC name is (2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
PubChem CID156841929
Molecular FormulaC18H12ClF4N5O2
Molecular Weight441.77 g/mol
Exact Mass441.06
IUPAC Name(2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1nc(Cl)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF4N5O2/c1-17(30,8-28-14-3-2-9(20)4-11(14)15(19)27-28)16(29)26-10-5-12(18(21,22)23)13(6-24)25-7-10/h2-5,7,30H,8H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyJVQWDYJXNUOECS-KRWDZBQOSA-N
XLogP3.50
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.77
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(3,5-difluoroindazol-1-yl)-2-hydroxy-2-methylpropanamide
CID 138611575
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(5-fluoro-3-methylindazol-1-yl)-2-hydroxy-2-methylpropanamide
CID 175373793
(2S)-3-[3-chloro-4-(trifluoromethyl)indazol-1-yl]-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
CID 156841942
3-(3-bromo-4-cyanopyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
CID 146315099
3-azido-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
CID 137405477
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 118614924
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluorocarbazol-9-yl)-2-hydroxy-2-methylpropanamide
CID 122640089
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethyl)indazol-1-yl]propanamide
CID 126506111
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide
CID 137358879
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-(phosphanylamino)pentanamide
CID 137445272
(2S)-3-amino-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxypropanamide
CID 153366038
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide (CID 156841929) is (2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1nc(Cl)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is JVQWDYJXNUOECS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H12ClF4N5O2/c1-17(30,8-28-14-3-2-9(20)4-11(14)15(19)27-28)16(29)26-10-5-12(18(21,22)23)13(6-24)25-7-10/h2-5,7,30H,8H2,1H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
(2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 441.77 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-5-fluoroindazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 156841929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).