1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide

C26H25F3N6OS — CID 167479240

IUPAC1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide
SMILESCn1nc(C(N)=O)c2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccc21
InChIInChI=1S/C26H25F3N6OS/c1-34-22-8-4-17(14-21(22)24(33-34)25(30)36)16-2-6-20(7-3-16)37-35-12-10-19(11-13-35)32-23-9-5-18(15-31-23)26(27,28)29/h2-9,14-15,19H,10-13H2,1H3,(H2,30,36)(H,31,32)
InChIKeyHNHSNVXLLCLXBP-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.34
Rot. Bonds6

About 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide

1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide (PubChem CID 167479240) has the molecular formula C26H25F3N6OS and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide
PubChem CID167479240
Molecular FormulaC26H25F3N6OS
Molecular Weight526.59 g/mol
Exact Mass526.18
IUPAC Name1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide
SMILESCn1nc(C(N)=O)c2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccc21
InChIInChI=1S/C26H25F3N6OS/c1-34-22-8-4-17(14-21(22)24(33-34)25(30)36)16-2-6-20(7-3-16)37-35-12-10-19(11-13-35)32-23-9-5-18(15-31-23)26(27,28)29/h2-9,14-15,19H,10-13H2,1H3,(H2,30,36)(H,31,32)
InChIKeyHNHSNVXLLCLXBP-UHFFFAOYSA-N
XLogP5.34
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide with MolForge

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Related Compounds

6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 167479191
N-[1-[4-(1H-indol-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479187
6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one
CID 167479352
N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479125
4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one
CID 167479323
6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one
CID 167479011
1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 167479009
1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 167479082
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one
CID 167479072
N-[4-[4-[2-(triazol-2-yl)-4-pyridinyl]phenyl]sulfanylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164877994
2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
CID 167479265

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide?
The IUPAC name of 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide (CID 167479240) is 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide?
The canonical SMILES for 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide is Cn1nc(C(N)=O)c2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccc21.
What is the InChIKey of 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide?
The InChIKey is HNHSNVXLLCLXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6OS/c1-34-22-8-4-17(14-21(22)24(33-34)25(30)36)16-2-6-20(7-3-16)37-35-12-10-19(11-13-35)32-23-9-5-18(15-31-23)26(27,28)29/h2-9,14-15,19H,10-13H2,1H3,(H2,30,36)(H,31,32).
What are the key properties of 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide?
1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide has a molecular weight of 526.59 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide is sourced from PubChem (CID 167479240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).