(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide

C23H27F3N8O — CID 90654591

IUPAC(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCNCC4)nc(C(F)(F)F)n3)C2)cn1
InChIInChI=1S/C23H27F3N8O/c24-23(25,26)22-31-19(33-10-7-28-8-11-33)12-20(32-22)34-9-1-2-17(15-34)21(35)29-6-5-16-3-4-18(13-27)30-14-16/h3-4,12,14,17,28H,1-2,5-11,15H2,(H,29,35)/t17-/m1/s1
InChIKeyYNLLKLRKSASFQV-QGZVFWFLSA-N
MW488.52 g/mol
LogP1.75
Rot. Bonds6

About (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide

(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90654591) has the molecular formula C23H27F3N8O and a molecular weight of 488.52 g/mol. Its IUPAC name is (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID90654591
Molecular FormulaC23H27F3N8O
Molecular Weight488.52 g/mol
Exact Mass488.23
IUPAC Name(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCNCC4)nc(C(F)(F)F)n3)C2)cn1
InChIInChI=1S/C23H27F3N8O/c24-23(25,26)22-31-19(33-10-7-28-8-11-33)12-20(32-22)34-9-1-2-17(15-34)21(35)29-6-5-16-3-4-18(13-27)30-14-16/h3-4,12,14,17,28H,1-2,5-11,15H2,(H,29,35)/t17-/m1/s1
InChIKeyYNLLKLRKSASFQV-QGZVFWFLSA-N
XLogP1.75
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90654591) is (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCNCC4)nc(C(F)(F)F)n3)C2)cn1.
What is the InChIKey of (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is YNLLKLRKSASFQV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27F3N8O/c24-23(25,26)22-31-19(33-10-7-28-8-11-33)12-20(32-22)34-9-1-2-17(15-34)21(35)29-6-5-16-3-4-18(13-27)30-14-16/h3-4,12,14,17,28H,1-2,5-11,15H2,(H,29,35)/t17-/m1/s1.
What are the key properties of (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90654591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).