(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C27H25F3N4O2 — CID 146217910

IUPAC(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(-c3ccc(CO)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C27H25F3N4O2/c28-27(29,30)24-14-22(21-9-7-20(17-35)8-10-21)15-25(33-24)34-13-1-2-23(34)26(36)32-12-11-18-3-5-19(16-31)6-4-18/h3-10,14-15,23,35H,1-2,11-13,17H2,(H,32,36)/t23-/m0/s1
InChIKeyQXBVYKYKIIOLBW-QHCPKHFHSA-N
MW494.52 g/mol
LogP4.46
Rot. Bonds7

About (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 146217910) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID146217910
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(-c3ccc(CO)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C27H25F3N4O2/c28-27(29,30)24-14-22(21-9-7-20(17-35)8-10-21)15-25(33-24)34-13-1-2-23(34)26(36)32-12-11-18-3-5-19(16-31)6-4-18/h3-10,14-15,23,35H,1-2,11-13,17H2,(H,32,36)/t23-/m0/s1
InChIKeyQXBVYKYKIIOLBW-QHCPKHFHSA-N
XLogP4.46
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid
CID 146218136
(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
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
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-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 145433427
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
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
2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid
CID 145433369

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 146217910) is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(-c3ccc(CO)cc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is QXBVYKYKIIOLBW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c28-27(29,30)24-14-22(21-9-7-20(17-35)8-10-21)15-25(33-24)34-13-1-2-23(34)26(36)32-12-11-18-3-5-19(16-31)6-4-18/h3-10,14-15,23,35H,1-2,11-13,17H2,(H,32,36)/t23-/m0/s1.
What are the key properties of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146217910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).