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

C24H28F3N7O — CID 145433427

IUPAC(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(NC3CCNCC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C24H28F3N7O/c25-24(26,27)23-32-20(31-18-8-10-29-11-9-18)14-21(33-23)34-13-1-2-19(34)22(35)30-12-7-16-3-5-17(15-28)6-4-16/h3-6,14,18-19,29H,1-2,7-13H2,(H,30,35)(H,31,32,33)/t19-/m0/s1
InChIKeyYWILEPKYELEFSF-IBGZPJMESA-N
MW487.53 g/mol
LogP2.86
Rot. Bonds7

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

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 145433427) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID145433427
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC Name(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(NC3CCNCC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C24H28F3N7O/c25-24(26,27)23-32-20(31-18-8-10-29-11-9-18)14-21(33-23)34-13-1-2-19(34)22(35)30-12-7-16-3-5-17(15-28)6-4-16/h3-6,14,18-19,29H,1-2,7-13H2,(H,30,35)(H,31,32,33)/t19-/m0/s1
InChIKeyYWILEPKYELEFSF-IBGZPJMESA-N
XLogP2.86
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217673
N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217677
(2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218257
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-propylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 162143124
N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218016
(2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218095
N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-ethoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218015
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217779
2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid
CID 145433369
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 146217910
3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid
CID 146217686

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 145433427) is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(NC3CCNCC3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is YWILEPKYELEFSF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F3N7O/c25-24(26,27)23-32-20(31-18-8-10-29-11-9-18)14-21(33-23)34-13-1-2-19(34)22(35)30-12-7-16-3-5-17(15-28)6-4-16/h3-6,14,18-19,29H,1-2,7-13H2,(H,30,35)(H,31,32,33)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145433427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).