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

C29H29ClF6N4O4 — CID 164549704

About 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

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 (PubChem CID 164549704) has the molecular formula C29H29ClF6N4O4 and a molecular weight of 647.02 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164549704
• Molecular Formula: C29H29ClF6N4O4
• Molecular Weight: 647.02 g/mol
• Exact Mass: 646.18
• IUPAC Name: 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
• SMILES: COC(=O)Cc1cc(NC(=O)c2cnn(CCOc3cc(F)cc(F)c3Cl)c2C(C)C)c(C(F)(F)F)cc1N1CC[C@@H](F)C1
• InChI: InChI=1S/C29H29ClF6N4O4/c1-15(2)27-19(13-37-40(27)6-7-44-24-11-18(32)10-21(33)26(24)30)28(42)38-22-8-16(9-25(41)43-3)23(12-20(22)29(34,35)36)39-5-4-17(31)14-39/h8,10-13,15,17H,4-7,9,14H2,1-3H3,(H,38,42)/t17-/m1/s1
• InChIKey: RNFYIIRFXRZUPJ-QGZVFWFLSA-N
• XLogP: 6.55
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.02
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)Cc1cc(NC(=O)c2cnn(CCOc3cc(F)cc(F)c3Cl)c2C(C)C)c(C(F)(F)F)cc1N1CC[C@@H](F)C1.

What is the InChIKey of 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?

The InChIKey is RNFYIIRFXRZUPJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29ClF6N4O4/c1-15(2)27-19(13-37-40(27)6-7-44-24-11-18(32)10-21(33)26(24)30)28(42)38-22-8-16(9-25(41)43-3)23(12-20(22)29(34,35)36)39-5-4-17(31)14-39/h8,10-13,15,17H,4-7,9,14H2,1-3H3,(H,38,42)/t17-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 647.02 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164549704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).