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

C29H29ClF5N3O5 — CID 164549721

About 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

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 (PubChem CID 164549721) has the molecular formula C29H29ClF5N3O5 and a molecular weight of 630.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164549721
• Molecular Formula: C29H29ClF5N3O5
• Molecular Weight: 630.01 g/mol
• Exact Mass: 629.17
• IUPAC Name: 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
• SMILES: CC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(N3CC[C@@H](O)C3)cc2C(F)(F)F)ccn1CCOc1cc(F)cc(F)c1Cl
• InChI: InChI=1S/C29H29ClF5N3O5/c1-15(2)27-19(4-6-37(27)7-8-43-24-12-17(31)11-21(32)26(24)30)28(42)36-22-9-16(10-25(40)41)23(13-20(22)29(33,34)35)38-5-3-18(39)14-38/h4,6,9,11-13,15,18,39H,3,5,7-8,10,14H2,1-2H3,(H,36,42)(H,40,41)/t18-/m1/s1
• InChIKey: YFKHRMAUMSQXAK-GOSISDBHSA-N
• XLogP: 6.09
• TPSA: 104.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.01
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(N3CC[C@@H](O)C3)cc2C(F)(F)F)ccn1CCOc1cc(F)cc(F)c1Cl.

What is the InChIKey of 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?

The InChIKey is YFKHRMAUMSQXAK-GOSISDBHSA-N. The full InChI is InChI=1S/C29H29ClF5N3O5/c1-15(2)27-19(4-6-37(27)7-8-43-24-12-17(31)11-21(32)26(24)30)28(42)36-22-9-16(10-25(40)41)23(13-20(22)29(33,34)35)38-5-3-18(39)14-38/h4,6,9,11-13,15,18,39H,3,5,7-8,10,14H2,1-2H3,(H,36,42)(H,40,41)/t18-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 630.01 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164549721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).