(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

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

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Launch Full Analysis

Related Compounds

4-[[1-(5-Cyano-2-pyridinyl)piperidin-4-yl]amino]-6-(pyrimidin-4-ylamino)pyridine-3-carboxamide
CID 46208357
4-[[1-(5-Cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide
CID 46208358
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide
CID 46208601
4-[[1-(4-Cyanophenyl)piperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide
CID 46209051
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654587
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225349
1-[6-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]piperidin-2-one
CID 59507788
N-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-3-piperazin-1-ylpropanamide
CID 68347007
1-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperidine-4-carboxamide
CID 73671062
N-[(6-fluoro-3-pyridinyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide
CID 76280896
US9433622, Dmx-102
CID 78321928

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).