N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine

C25H16F3N4S- — CID 140780431

IUPACN,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine
SMILESFC(F)(F)c1cc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)[n-]n1
InChIInChI=1S/C25H16F3N4S/c26-25(27,28)23-16-21(30-31-23)20-15-17(13-14-29-20)22-11-12-24(33-22)32(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H/q-1
InChIKeyYWAYYQPCDWDSJI-UHFFFAOYSA-N
MW461.49 g/mol
LogP7.32
Rot. Bonds5

About N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine

N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine (PubChem CID 140780431) has the molecular formula C25H16F3N4S- and a molecular weight of 461.49 g/mol. Its IUPAC name is N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine.

Molecular Properties

Compound NameN,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine
PubChem CID140780431
Molecular FormulaC25H16F3N4S-
Molecular Weight461.49 g/mol
Exact Mass461.11
IUPAC NameN,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine
SMILESFC(F)(F)c1cc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)[n-]n1
InChIInChI=1S/C25H16F3N4S/c26-25(27,28)23-16-21(30-31-23)20-15-17(13-14-29-20)22-11-12-24(33-22)32(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H/q-1
InChIKeyYWAYYQPCDWDSJI-UHFFFAOYSA-N
XLogP7.32
TPSA43.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10377753, Example 130
CID 124175977
5-[1-[(4-Fluorophenyl)methyl]-3-pyrazolyl]-2-phenylthiazole
CID 1476746
5-(1-benzyl-1H-pyrazol-3-yl)-2-phenyl-1,3-thiazole
CID 1476747
(E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6089311
N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-pyrazin-2-ylethanamine
CID 16190616
3-(1-Phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522263
N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
CID 155562494
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-ylpiperazine
CID 16190348
US20230339900, Example 118
CID 162760816
US20230339900, Example 145
CID 162760955
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-2-ylpiperazine
CID 16189852
Phenyl 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-2-carbodithioate
CID 44290413

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine?
The IUPAC name of N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine (CID 140780431) is N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine.
What is the SMILES notation for N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine?
The canonical SMILES for N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine is FC(F)(F)c1cc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)[n-]n1.
What is the InChIKey of N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine?
The InChIKey is YWAYYQPCDWDSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N4S/c26-25(27,28)23-16-21(30-31-23)20-15-17(13-14-29-20)22-11-12-24(33-22)32(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H/q-1.
What are the key properties of N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine?
N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine has a molecular weight of 461.49 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine is sourced from PubChem (CID 140780431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).