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

C25H30F3N7O — CID 145433347

IUPAC(2S)-1-[6-[4-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CN)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C25H30F3N7O/c26-25(27,28)24-32-21(34-12-8-19(16-30)9-13-34)14-22(33-24)35-11-1-2-20(35)23(36)31-10-7-17-3-5-18(15-29)6-4-17/h3-6,14,19-20H,1-2,7-13,16,30H2,(H,31,36)/t20-/m0/s1
InChIKeyHHFVNFADYNMYFB-FQEVSTJZSA-N
MW501.56 g/mol
LogP2.87
Rot. Bonds7

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

(2S)-1-[6-[4-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 145433347) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is (2S)-1-[6-[4-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-[4-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID145433347
Molecular FormulaC25H30F3N7O
Molecular Weight501.56 g/mol
Exact Mass501.25
IUPAC Name(2S)-1-[6-[4-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CN)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C25H30F3N7O/c26-25(27,28)24-32-21(34-12-8-19(16-30)9-13-34)14-22(33-24)35-11-1-2-20(35)23(36)31-10-7-17-3-5-18(15-29)6-4-17/h3-6,14,19-20H,1-2,7-13,16,30H2,(H,31,36)/t20-/m0/s1
InChIKeyHHFVNFADYNMYFB-FQEVSTJZSA-N
XLogP2.87
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.87
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
1-[2-methyl-6-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188851
(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
(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-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-[4-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (CID 145433347) is (2S)-1-[6-[4-(aminomethyl)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-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-[4-(aminomethyl)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(CN)CC3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of (2S)-1-[6-[4-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is HHFVNFADYNMYFB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30F3N7O/c26-25(27,28)24-32-21(34-12-8-19(16-30)9-13-34)14-22(33-24)35-11-1-2-20(35)23(36)31-10-7-17-3-5-18(15-29)6-4-17/h3-6,14,19-20H,1-2,7-13,16,30H2,(H,31,36)/t20-/m0/s1.
What are the key properties of (2S)-1-[6-[4-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[6-[4-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[4-(aminomethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145433347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).