5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile

C18H10F5N5 — CID 90328472

IUPAC5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ncc(C(F)(F)F)c(NCc3ccc(F)cc3F)n2)c1
InChIInChI=1S/C18H10F5N5/c19-13-2-1-11(15(20)4-13)8-26-17-14(18(21,22)23)9-27-16(28-17)12-3-10(5-24)6-25-7-12/h1-4,6-7,9H,8H2,(H,26,27,28)
InChIKeyAVCMMJFKMPOUGB-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.32
Rot. Bonds4

About 5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile

5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile (PubChem CID 90328472) has the molecular formula C18H10F5N5 and a molecular weight of 391.30 g/mol. Its IUPAC name is 5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile
PubChem CID90328472
Molecular FormulaC18H10F5N5
Molecular Weight391.30 g/mol
Exact Mass391.09
IUPAC Name5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ncc(C(F)(F)F)c(NCc3ccc(F)cc3F)n2)c1
InChIInChI=1S/C18H10F5N5/c19-13-2-1-11(15(20)4-13)8-26-17-14(18(21,22)23)9-27-16(28-17)12-3-10(5-24)6-25-7-12/h1-4,6-7,9H,8H2,(H,26,27,28)
InChIKeyAVCMMJFKMPOUGB-UHFFFAOYSA-N
XLogP4.32
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile (CID 90328472) is 5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2ncc(C(F)(F)F)c(NCc3ccc(F)cc3F)n2)c1.
What is the InChIKey of 5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile?
The InChIKey is AVCMMJFKMPOUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F5N5/c19-13-2-1-11(15(20)4-13)8-26-17-14(18(21,22)23)9-27-16(28-17)12-3-10(5-24)6-25-7-12/h1-4,6-7,9H,8H2,(H,26,27,28).
What are the key properties of 5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile?
5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile has a molecular weight of 391.30 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 90328472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).