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

C24H29F3N8O — CID 90654590

IUPAC(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1
InChIKeyMKHYOYUIGKEBPI-GOSISDBHSA-N
MW502.55 g/mol
LogP2.09
Rot. Bonds6

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

(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90654590) has the molecular formula C24H29F3N8O and a molecular weight of 502.55 g/mol. Its IUPAC name is (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID90654590
Molecular FormulaC24H29F3N8O
Molecular Weight502.55 g/mol
Exact Mass502.24
IUPAC Name(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1
InChIKeyMKHYOYUIGKEBPI-GOSISDBHSA-N
XLogP2.09
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90654590) is (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide is CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is MKHYOYUIGKEBPI-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1.
What are the key properties of (3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90654590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).