(4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide

C26H32FN3O2 — CID 66863117

IUPAC(4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
SMILESCCCN(CC1CCCO1)C(=O)[C@@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C26H32FN3O2/c1-3-12-29(16-21-5-4-13-32-21)26(31)22-11-6-18-14-24-23(17(2)25(18)22)15-28-30(24)20-9-7-19(27)8-10-20/h7-10,15,17,21-22H,3-6,11-14,16H2,1-2H3/t17-,21?,22+/m0/s1
InChIKeyCNBAOUGAJNJFMU-QNGGVGCWSA-N
MW437.56 g/mol
LogP4.80
Rot. Bonds6

About (4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide

(4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide (PubChem CID 66863117) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is (4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide.

Molecular Properties

Compound Name(4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
PubChem CID66863117
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name(4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
SMILESCCCN(CC1CCCO1)C(=O)[C@@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C26H32FN3O2/c1-3-12-29(16-21-5-4-13-32-21)26(31)22-11-6-18-14-24-23(17(2)25(18)22)15-28-30(24)20-9-7-19(27)8-10-20/h7-10,15,17,21-22H,3-6,11-14,16H2,1-2H3/t17-,21?,22+/m0/s1
InChIKeyCNBAOUGAJNJFMU-QNGGVGCWSA-N
XLogP4.80
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?
The IUPAC name of (4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide (CID 66863117) is (4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide.
What is the SMILES notation for (4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?
The canonical SMILES for (4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide is CCCN(CC1CCCO1)C(=O)[C@@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2.
What is the InChIKey of (4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?
The InChIKey is CNBAOUGAJNJFMU-QNGGVGCWSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-3-12-29(16-21-5-4-13-32-21)26(31)22-11-6-18-14-24-23(17(2)25(18)22)15-28-30(24)20-9-7-19(27)8-10-20/h7-10,15,17,21-22H,3-6,11-14,16H2,1-2H3/t17-,21?,22+/m0/s1.
What are the key properties of (4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?
(4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide is sourced from PubChem (CID 66863117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).