2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline

C25H21F4N7 — CID 89380350

IUPAC2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline
SMILESNc1cc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(-c3ccncc3)n2)ccc1F
InChIInChI=1S/C25H21F4N7/c26-19-4-3-17(14-20(19)30)21-15-22(34-23(33-21)16-5-8-31-9-6-16)35-10-12-36(13-11-35)24-18(25(27,28)29)2-1-7-32-24/h1-9,14-15H,10-13,30H2
InChIKeyYODJHBKEPMACTP-UHFFFAOYSA-N
MW495.48 g/mol
LogP4.67
Rot. Bonds4

About 2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline

2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline (PubChem CID 89380350) has the molecular formula C25H21F4N7 and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline
PubChem CID89380350
Molecular FormulaC25H21F4N7
Molecular Weight495.48 g/mol
Exact Mass495.18
IUPAC Name2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline
SMILESNc1cc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(-c3ccncc3)n2)ccc1F
InChIInChI=1S/C25H21F4N7/c26-19-4-3-17(14-20(19)30)21-15-22(34-23(33-21)16-5-8-31-9-6-16)35-10-12-36(13-11-35)24-18(25(27,28)29)2-1-7-32-24/h1-9,14-15H,10-13,30H2
InChIKeyYODJHBKEPMACTP-UHFFFAOYSA-N
XLogP4.67
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline?
The IUPAC name of 2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline (CID 89380350) is 2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline.
What is the SMILES notation for 2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline?
The canonical SMILES for 2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline is Nc1cc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(-c3ccncc3)n2)ccc1F.
What is the InChIKey of 2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline?
The InChIKey is YODJHBKEPMACTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7/c26-19-4-3-17(14-20(19)30)21-15-22(34-23(33-21)16-5-8-31-9-6-16)35-10-12-36(13-11-35)24-18(25(27,28)29)2-1-7-32-24/h1-9,14-15H,10-13,30H2.
What are the key properties of 2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline?
2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline has a molecular weight of 495.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline is sourced from PubChem (CID 89380350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).