4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide

C31H33F4N5O3 — CID 58838408

IUPAC4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide
SMILESCOC1(c2ccccc2C(F)(F)F)CCN(C(=O)c2cnn(C3CCN(C(=O)Nc4ccccc4F)CC3)c2C2CC2)C1
InChIInChI=1S/C31H33F4N5O3/c1-43-30(23-6-2-3-7-24(23)31(33,34)35)14-17-39(19-30)28(41)22-18-36-40(27(22)20-10-11-20)21-12-15-38(16-13-21)29(42)37-26-9-5-4-8-25(26)32/h2-9,18,20-21H,10-17,19H2,1H3,(H,37,42)
InChIKeyPSXBRDJWUSCHGZ-UHFFFAOYSA-N
MW599.63 g/mol
LogP6.18
Rot. Bonds6

About 4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide

4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide (PubChem CID 58838408) has the molecular formula C31H33F4N5O3 and a molecular weight of 599.63 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide
PubChem CID58838408
Molecular FormulaC31H33F4N5O3
Molecular Weight599.63 g/mol
Exact Mass599.25
IUPAC Name4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide
SMILESCOC1(c2ccccc2C(F)(F)F)CCN(C(=O)c2cnn(C3CCN(C(=O)Nc4ccccc4F)CC3)c2C2CC2)C1
InChIInChI=1S/C31H33F4N5O3/c1-43-30(23-6-2-3-7-24(23)31(33,34)35)14-17-39(19-30)28(41)22-18-36-40(27(22)20-10-11-20)21-12-15-38(16-13-21)29(42)37-26-9-5-4-8-25(26)32/h2-9,18,20-21H,10-17,19H2,1H3,(H,37,42)
InChIKeyPSXBRDJWUSCHGZ-UHFFFAOYSA-N
XLogP6.18
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.63
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide (CID 58838408) is 4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide is COC1(c2ccccc2C(F)(F)F)CCN(C(=O)c2cnn(C3CCN(C(=O)Nc4ccccc4F)CC3)c2C2CC2)C1.
What is the InChIKey of 4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is PSXBRDJWUSCHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N5O3/c1-43-30(23-6-2-3-7-24(23)31(33,34)35)14-17-39(19-30)28(41)22-18-36-40(27(22)20-10-11-20)21-12-15-38(16-13-21)29(42)37-26-9-5-4-8-25(26)32/h2-9,18,20-21H,10-17,19H2,1H3,(H,37,42).
What are the key properties of 4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 599.63 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-4-[3-methoxy-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 58838408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).