(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide

C29H37F2N5O2 — CID 121346011

IUPAC(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc(C3CC4(CCC(F)(F)CC4)C3)n2C2CC2)C1
InChIInChI=1S/C29H37F2N5O2/c1-17-4-7-24(18(2)12-17)32-27(38)23-16-35(19(3)37)15-22(23)26-34-33-25(36(26)21-5-6-21)20-13-28(14-20)8-10-29(30,31)11-9-28/h4,7,12,20-23H,5-6,8-11,13-16H2,1-3H3,(H,32,38)/t22-,23-/m0/s1
InChIKeyMNINLFZPOPFFGT-GOTSBHOMSA-N
MW525.64 g/mol
LogP5.50
Rot. Bonds5

About (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide

(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide (PubChem CID 121346011) has the molecular formula C29H37F2N5O2 and a molecular weight of 525.64 g/mol. Its IUPAC name is (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide
PubChem CID121346011
Molecular FormulaC29H37F2N5O2
Molecular Weight525.64 g/mol
Exact Mass525.29
IUPAC Name(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc(C3CC4(CCC(F)(F)CC4)C3)n2C2CC2)C1
InChIInChI=1S/C29H37F2N5O2/c1-17-4-7-24(18(2)12-17)32-27(38)23-16-35(19(3)37)15-22(23)26-34-33-25(36(26)21-5-6-21)20-13-28(14-20)8-10-29(30,31)11-9-28/h4,7,12,20-23H,5-6,8-11,13-16H2,1-3H3,(H,32,38)/t22-,23-/m0/s1
InChIKeyMNINLFZPOPFFGT-GOTSBHOMSA-N
XLogP5.50
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide (CID 121346011) is (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide is CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc(C3CC4(CCC(F)(F)CC4)C3)n2C2CC2)C1.
What is the InChIKey of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is MNINLFZPOPFFGT-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H37F2N5O2/c1-17-4-7-24(18(2)12-17)32-27(38)23-16-35(19(3)37)15-22(23)26-34-33-25(36(26)21-5-6-21)20-13-28(14-20)8-10-29(30,31)11-9-28/h4,7,12,20-23H,5-6,8-11,13-16H2,1-3H3,(H,32,38)/t22-,23-/m0/s1.
What are the key properties of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide?
(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 525.64 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(7,7-difluorospiro[3.5]nonan-2-yl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 121346011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).