2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid

C34H36F3N5O3 — CID 146319568

IUPAC2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid
SMILESCCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ccc(C(=O)O)c3C[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1C(F)(F)F
InChIInChI=1S/C34H36F3N5O3/c1-3-8-23-10-4-5-15-42(23)32(43)27-13-7-12-25(31(27)34(35,36)37)21-9-6-11-24(17-21)41-16-14-26(33(44)45)30(41)19-22-18-28(22)29-20-40(2)39-38-29/h6-7,9,11-14,16-17,20,22-23,28H,3-5,8,10,15,18-19H2,1-2H3,(H,44,45)/t22-,23+,28+/m0/s1
InChIKeyRJUQCHRBEUQWPA-SXDGJLEOSA-N
MW619.69 g/mol
LogP7.13
Rot. Bonds9

About 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid

2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid (PubChem CID 146319568) has the molecular formula C34H36F3N5O3 and a molecular weight of 619.69 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid
PubChem CID146319568
Molecular FormulaC34H36F3N5O3
Molecular Weight619.69 g/mol
Exact Mass619.28
IUPAC Name2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid
SMILESCCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ccc(C(=O)O)c3C[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1C(F)(F)F
InChIInChI=1S/C34H36F3N5O3/c1-3-8-23-10-4-5-15-42(23)32(43)27-13-7-12-25(31(27)34(35,36)37)21-9-6-11-24(17-21)41-16-14-26(33(44)45)30(41)19-22-18-28(22)29-20-40(2)39-38-29/h6-7,9,11-14,16-17,20,22-23,28H,3-5,8,10,15,18-19H2,1-2H3,(H,44,45)/t22-,23+,28+/m0/s1
InChIKeyRJUQCHRBEUQWPA-SXDGJLEOSA-N
XLogP7.13
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 160988056
[2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone
CID 129025406
5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754491
5-cyclopropyl-1-[3-[2-fluoro-3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754339
1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 135343893
1-[3-[3-(azepane-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754692
(2-hydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83056508
ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129025489
1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754577
(2,6-dihydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 107689544
ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754869
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid (CID 146319568) is 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid is CCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ccc(C(=O)O)c3C[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1C(F)(F)F.
What is the InChIKey of 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid?
The InChIKey is RJUQCHRBEUQWPA-SXDGJLEOSA-N. The full InChI is InChI=1S/C34H36F3N5O3/c1-3-8-23-10-4-5-15-42(23)32(43)27-13-7-12-25(31(27)34(35,36)37)21-9-6-11-24(17-21)41-16-14-26(33(44)45)30(41)19-22-18-28(22)29-20-40(2)39-38-29/h6-7,9,11-14,16-17,20,22-23,28H,3-5,8,10,15,18-19H2,1-2H3,(H,44,45)/t22-,23+,28+/m0/s1.
What are the key properties of 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid?
2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid has a molecular weight of 619.69 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 146319568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).