N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine

C24H22F3N5S — CID 167479125

IUPACN-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(NC2CCN(Sc3ccc(-c4cnc5[nH]ccc5c4)cc3)CC2)nc1
InChIInChI=1S/C24H22F3N5S/c25-24(26,27)19-3-6-22(29-15-19)31-20-8-11-32(12-9-20)33-21-4-1-16(2-5-21)18-13-17-7-10-28-23(17)30-14-18/h1-7,10,13-15,20H,8-9,11-12H2,(H,28,30)(H,29,31)
InChIKeyIVKWEQOYLCXINE-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.23
Rot. Bonds5

About N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine

N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 167479125) has the molecular formula C24H22F3N5S and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID167479125
Molecular FormulaC24H22F3N5S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC NameN-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(NC2CCN(Sc3ccc(-c4cnc5[nH]ccc5c4)cc3)CC2)nc1
InChIInChI=1S/C24H22F3N5S/c25-24(26,27)19-3-6-22(29-15-19)31-20-8-11-32(12-9-20)33-21-4-1-16(2-5-21)18-13-17-7-10-28-23(17)30-14-18/h1-7,10,13-15,20H,8-9,11-12H2,(H,28,30)(H,29,31)
InChIKeyIVKWEQOYLCXINE-UHFFFAOYSA-N
XLogP6.23
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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]-2,4-dihydro-1H-isoquinolin-3-one
CID 167479191
6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one
CID 167479352
1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide
CID 167479240
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
N-piperidin-4-yl-5-(trifluoromethyl)pyridin-2-amine;trihydrochloride
CID 86276661
1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 167479009
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
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 167479082

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 167479125) is N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(NC2CCN(Sc3ccc(-c4cnc5[nH]ccc5c4)cc3)CC2)nc1.
What is the InChIKey of N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is IVKWEQOYLCXINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5S/c25-24(26,27)19-3-6-22(29-15-19)31-20-8-11-32(12-9-20)33-21-4-1-16(2-5-21)18-13-17-7-10-28-23(17)30-14-18/h1-7,10,13-15,20H,8-9,11-12H2,(H,28,30)(H,29,31).
What are the key properties of N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 469.54 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 167479125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).