[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C16H16F3N5O — CID 139580410

IUPAC[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cnc(NCc2cccnc2)nc1)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)13-3-5-24(10-13)14(25)12-8-22-15(23-9-12)21-7-11-2-1-4-20-6-11/h1-2,4,6,8-9,13H,3,5,7,10H2,(H,21,22,23)
InChIKeyVKXYJNUDNPATGF-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.51
Rot. Bonds4

About [2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 139580410) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is [2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID139580410
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cnc(NCc2cccnc2)nc1)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)13-3-5-24(10-13)14(25)12-8-22-15(23-9-12)21-7-11-2-1-4-20-6-11/h1-2,4,6,8-9,13H,3,5,7,10H2,(H,21,22,23)
InChIKeyVKXYJNUDNPATGF-UHFFFAOYSA-N
XLogP2.51
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 139580410) is [2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1cnc(NCc2cccnc2)nc1)N1CCC(C(F)(F)F)C1.
What is the InChIKey of [2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VKXYJNUDNPATGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)13-3-5-24(10-13)14(25)12-8-22-15(23-9-12)21-7-11-2-1-4-20-6-11/h1-2,4,6,8-9,13H,3,5,7,10H2,(H,21,22,23).
What are the key properties of [2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 351.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 139580410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).