1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide

C25H24ClF5N4OS — CID 129177797

IUPAC1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide
SMILESCc1nn(C2CCN(Cc3cc(C(F)(F)F)cc(Cl)c3F)CC2)c2cc(F)c(C(=O)NSC3CC3)cc12
InChIInChI=1S/C25H24ClF5N4OS/c1-13-18-10-19(24(36)33-37-17-2-3-17)21(27)11-22(18)35(32-13)16-4-6-34(7-5-16)12-14-8-15(25(29,30)31)9-20(26)23(14)28/h8-11,16-17H,2-7,12H2,1H3,(H,33,36)
InChIKeyQFFLBAIGILTWRW-UHFFFAOYSA-N
MW559.00 g/mol
LogP6.67
Rot. Bonds6

About 1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide

1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide (PubChem CID 129177797) has the molecular formula C25H24ClF5N4OS and a molecular weight of 559.00 g/mol. Its IUPAC name is 1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide.

Molecular Properties

Compound Name1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide
PubChem CID129177797
Molecular FormulaC25H24ClF5N4OS
Molecular Weight559.00 g/mol
Exact Mass558.13
IUPAC Name1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide
SMILESCc1nn(C2CCN(Cc3cc(C(F)(F)F)cc(Cl)c3F)CC2)c2cc(F)c(C(=O)NSC3CC3)cc12
InChIInChI=1S/C25H24ClF5N4OS/c1-13-18-10-19(24(36)33-37-17-2-3-17)21(27)11-22(18)35(32-13)16-4-6-34(7-5-16)12-14-8-15(25(29,30)31)9-20(26)23(14)28/h8-11,16-17H,2-7,12H2,1H3,(H,33,36)
InChIKeyQFFLBAIGILTWRW-UHFFFAOYSA-N
XLogP6.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.00
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide?
The IUPAC name of 1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide (CID 129177797) is 1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide.
What is the SMILES notation for 1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide?
The canonical SMILES for 1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide is Cc1nn(C2CCN(Cc3cc(C(F)(F)F)cc(Cl)c3F)CC2)c2cc(F)c(C(=O)NSC3CC3)cc12.
What is the InChIKey of 1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide?
The InChIKey is QFFLBAIGILTWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF5N4OS/c1-13-18-10-19(24(36)33-37-17-2-3-17)21(27)11-22(18)35(32-13)16-4-6-34(7-5-16)12-14-8-15(25(29,30)31)9-20(26)23(14)28/h8-11,16-17H,2-7,12H2,1H3,(H,33,36).
What are the key properties of 1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide?
1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide has a molecular weight of 559.00 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide is sourced from PubChem (CID 129177797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).