sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate

C30H29F4N4NaO3 — CID 58838373

IUPACsodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate
SMILESO=C([O-])c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)c(F)c1.[Na+]
InChIInChI=1S/C30H30F4N4O3.Na/c31-25-15-19(29(40)41)7-8-26(25)36-13-10-21(11-14-36)38-27(18-5-6-18)23(16-35-38)28(39)37-12-9-20(17-37)22-3-1-2-4-24(22)30(32,33)34;/h1-4,7-8,15-16,18,20-21H,5-6,9-14,17H2,(H,40,41);/q;+1/p-1
InChIKeyQHPZODJGCSYUET-UHFFFAOYSA-M
MW592.57 g/mol
LogP1.76
Rot. Bonds6

About sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate

sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate (PubChem CID 58838373) has the molecular formula C30H29F4N4NaO3 and a molecular weight of 592.57 g/mol. Its IUPAC name is sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namesodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate
PubChem CID58838373
Molecular FormulaC30H29F4N4NaO3
Molecular Weight592.57 g/mol
Exact Mass592.21
IUPAC Namesodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate
SMILESO=C([O-])c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)c(F)c1.[Na+]
InChIInChI=1S/C30H30F4N4O3.Na/c31-25-15-19(29(40)41)7-8-26(25)36-13-10-21(11-14-36)38-27(18-5-6-18)23(16-35-38)28(39)37-12-9-20(17-37)22-3-1-2-4-24(22)30(32,33)34;/h1-4,7-8,15-16,18,20-21H,5-6,9-14,17H2,(H,40,41);/q;+1/p-1
InChIKeyQHPZODJGCSYUET-UHFFFAOYSA-M
XLogP1.76
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate?
The IUPAC name of sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate (CID 58838373) is sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate.
What is the SMILES notation for sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate?
The canonical SMILES for sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate is O=C([O-])c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)c(F)c1.[Na+].
What is the InChIKey of sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate?
The InChIKey is QHPZODJGCSYUET-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30F4N4O3.Na/c31-25-15-19(29(40)41)7-8-26(25)36-13-10-21(11-14-36)38-27(18-5-6-18)23(16-35-38)28(39)37-12-9-20(17-37)22-3-1-2-4-24(22)30(32,33)34;/h1-4,7-8,15-16,18,20-21H,5-6,9-14,17H2,(H,40,41);/q;+1/p-1.
What are the key properties of sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate?
sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate has a molecular weight of 592.57 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 58838373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).