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

C28H29F5N4O5 — CID 167133125

IUPAC2-[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
SMILESCC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(N3CC[C@@H](O)C3)cc2C(F)(F)F)cnn1CCOc1ccc(F)cc1F
InChIInChI=1S/C28H29F5N4O5/c1-15(2)26-19(13-34-37(26)7-8-42-24-4-3-17(29)11-21(24)30)27(41)35-22-9-16(10-25(39)40)23(12-20(22)28(31,32)33)36-6-5-18(38)14-36/h3-4,9,11-13,15,18,38H,5-8,10,14H2,1-2H3,(H,35,41)(H,39,40)/t18-/m1/s1
InChIKeyJBFDVEGITWTLEA-GOSISDBHSA-N
MW596.55 g/mol
LogP4.83
Rot. Bonds10

About 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

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 (PubChem CID 167133125) has the molecular formula C28H29F5N4O5 and a molecular weight of 596.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167133125
Molecular FormulaC28H29F5N4O5
Molecular Weight596.55 g/mol
Exact Mass596.21
IUPAC Name2-[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
SMILESCC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(N3CC[C@@H](O)C3)cc2C(F)(F)F)cnn1CCOc1ccc(F)cc1F
InChIInChI=1S/C28H29F5N4O5/c1-15(2)26-19(13-34-37(26)7-8-42-24-4-3-17(29)11-21(24)30)27(41)35-22-9-16(10-25(39)40)23(12-20(22)28(31,32)33)36-6-5-18(38)14-36/h3-4,9,11-13,15,18,38H,5-8,10,14H2,1-2H3,(H,35,41)(H,39,40)/t18-/m1/s1
InChIKeyJBFDVEGITWTLEA-GOSISDBHSA-N
XLogP4.83
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.55
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(N3CC[C@@H](O)C3)cc2C(F)(F)F)cnn1CCOc1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is JBFDVEGITWTLEA-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29F5N4O5/c1-15(2)26-19(13-34-37(26)7-8-42-24-4-3-17(29)11-21(24)30)27(41)35-22-9-16(10-25(39)40)23(12-20(22)28(31,32)33)36-6-5-18(38)14-36/h3-4,9,11-13,15,18,38H,5-8,10,14H2,1-2H3,(H,35,41)(H,39,40)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 596.55 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).