(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide

C26H32F3N7O — CID 145433465

IUPAC(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCN)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H32F3N7O/c27-26(28,29)25-33-22(35-14-9-19(7-11-30)10-15-35)16-23(34-25)36-13-1-2-21(36)24(37)32-12-8-18-3-5-20(17-31)6-4-18/h3-6,16,19,21H,1-2,7-15,30H2,(H,32,37)/t21-/m0/s1
InChIKeyIHZDXWAIQKTVPU-NRFANRHFSA-N
MW515.58 g/mol
LogP3.26
Rot. Bonds8

About (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 145433465) has the molecular formula C26H32F3N7O and a molecular weight of 515.58 g/mol. Its IUPAC name is (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID145433465
Molecular FormulaC26H32F3N7O
Molecular Weight515.58 g/mol
Exact Mass515.26
IUPAC Name(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCN)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H32F3N7O/c27-26(28,29)25-33-22(35-14-9-19(7-11-30)10-15-35)16-23(34-25)36-13-1-2-21(36)24(37)32-12-8-18-3-5-20(17-31)6-4-18/h3-6,16,19,21H,1-2,7-15,30H2,(H,32,37)/t21-/m0/s1
InChIKeyIHZDXWAIQKTVPU-NRFANRHFSA-N
XLogP3.26
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8M7Ewm4fye
CID 72188645
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654587
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654589
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 90654581
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654582
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654586
N-benzyl-6-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)hexanamide
CID 44409707
(4R,5R)-5-amino-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 44421001
(4R,5R)-5-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 44421004
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
CID 90654563

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (CID 145433465) is (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCN)CC3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is IHZDXWAIQKTVPU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32F3N7O/c27-26(28,29)25-33-22(35-14-9-19(7-11-30)10-15-35)16-23(34-25)36-13-1-2-21(36)24(37)32-12-8-18-3-5-20(17-31)6-4-18/h3-6,16,19,21H,1-2,7-15,30H2,(H,32,37)/t21-/m0/s1.
What are the key properties of (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145433465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).