2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

C31H34F3N3O4 — CID 164549925

IUPAC2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(N3CC[C@@H](O)C3)cc2C(F)(F)F)ccn1C[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C31H34F3N3O4/c1-18(2)29-23(9-11-37(29)16-21-12-24(21)19-6-4-3-5-7-19)30(41)35-26-13-20(14-28(39)40)27(15-25(26)31(32,33)34)36-10-8-22(38)17-36/h3-7,9,11,13,15,18,21-22,24,38H,8,10,12,14,16-17H2,1-2H3,(H,35,41)(H,39,40)/t21-,22-,24-/m1/s1
InChIKeyKBLJHWMMZKIBRY-CQOQZXRMSA-N
MW569.62 g/mol
LogP5.88
Rot. Bonds9

About 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 164549925) has the molecular formula C31H34F3N3O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID164549925
Molecular FormulaC31H34F3N3O4
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC Name2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(N3CC[C@@H](O)C3)cc2C(F)(F)F)ccn1C[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C31H34F3N3O4/c1-18(2)29-23(9-11-37(29)16-21-12-24(21)19-6-4-3-5-7-19)30(41)35-26-13-20(14-28(39)40)27(15-25(26)31(32,33)34)36-10-8-22(38)17-36/h3-7,9,11,13,15,18,21-22,24,38H,8,10,12,14,16-17H2,1-2H3,(H,35,41)(H,39,40)/t21-,22-,24-/m1/s1
InChIKeyKBLJHWMMZKIBRY-CQOQZXRMSA-N
XLogP5.88
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

2-[5-[[1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid
CID 164549721
2-[5-[[1-[2-(3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid
CID 164549712
2-[5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid
CID 167133125
2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid
CID 167133197
cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 175195192
methyl 2-[5-[[1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate
CID 164549704
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 120758830
(3R)-3-hydroxy-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78931972
2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72699038
3-chloro-4-[3-[2-(2-phenylcyclopropyl)ethyl]azetidin-1-yl]-N-propan-2-ylbenzamide
CID 159466625
N-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(3-phenylpropyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 167221493
1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022287

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (CID 164549925) is 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is CC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(N3CC[C@@H](O)C3)cc2C(F)(F)F)ccn1C[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is KBLJHWMMZKIBRY-CQOQZXRMSA-N. The full InChI is InChI=1S/C31H34F3N3O4/c1-18(2)29-23(9-11-37(29)16-21-12-24(21)19-6-4-3-5-7-19)30(41)35-26-13-20(14-28(39)40)27(15-25(26)31(32,33)34)36-10-8-22(38)17-36/h3-7,9,11,13,15,18,21-22,24,38H,8,10,12,14,16-17H2,1-2H3,(H,35,41)(H,39,40)/t21-,22-,24-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 569.62 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 164549925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).