2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C19H12F3N7 — CID 25020372

IUPAC2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccncc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C19H12F3N7/c20-19(21,22)13-5-14-15(10-26-17(14)25-9-13)16-12(6-23)8-28-18(29-16)27-7-11-1-3-24-4-2-11/h1-5,8-10H,7H2,(H,25,26)(H,27,28,29)
InChIKeyLVGRBJBFFIAFRC-UHFFFAOYSA-N
MW395.35 g/mol
LogP3.92
Rot. Bonds4

About 2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020372) has the molecular formula C19H12F3N7 and a molecular weight of 395.35 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020372
Molecular FormulaC19H12F3N7
Molecular Weight395.35 g/mol
Exact Mass395.11
IUPAC Name2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccncc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C19H12F3N7/c20-19(21,22)13-5-14-15(10-26-17(14)25-9-13)16-12(6-23)8-28-18(29-16)27-7-11-1-3-24-4-2-11/h1-5,8-10H,7H2,(H,25,26)(H,27,28,29)
InChIKeyLVGRBJBFFIAFRC-UHFFFAOYSA-N
XLogP3.92
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020372) is 2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccncc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is LVGRBJBFFIAFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N7/c20-19(21,22)13-5-14-15(10-26-17(14)25-9-13)16-12(6-23)8-28-18(29-16)27-7-11-1-3-24-4-2-11/h1-5,8-10H,7H2,(H,25,26)(H,27,28,29).
What are the key properties of 2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 395.35 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).