(5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C34H29FN4O — CID 168961288

IUPAC(5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)c3ccc(C4CC4)cn3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C34H29FN4O/c1-21-15-31-25(18-37-39(31)27-12-10-26(35)11-13-27)16-28(21)34-20-38(19-29(34)32(34)23-5-3-2-4-6-23)33(40)30-14-9-24(17-36-30)22-7-8-22/h2-6,9-18,22,29,32H,7-8,19-20H2,1H3/t29-,32-,34+/m0/s1
InChIKeyZHQWIPZHVNCTLS-XYRYIPEASA-N
MW528.63 g/mol
LogP6.55
Rot. Bonds5

About (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone

(5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 168961288) has the molecular formula C34H29FN4O and a molecular weight of 528.63 g/mol. Its IUPAC name is (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID168961288
Molecular FormulaC34H29FN4O
Molecular Weight528.63 g/mol
Exact Mass528.23
IUPAC Name(5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)c3ccc(C4CC4)cn3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C34H29FN4O/c1-21-15-31-25(18-37-39(31)27-12-10-26(35)11-13-27)16-28(21)34-20-38(19-29(34)32(34)23-5-3-2-4-6-23)33(40)30-14-9-24(17-36-30)22-7-8-22/h2-6,9-18,22,29,32H,7-8,19-20H2,1H3/t29-,32-,34+/m0/s1
InChIKeyZHQWIPZHVNCTLS-XYRYIPEASA-N
XLogP6.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 168961288) is (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)c3ccc(C4CC4)cn3)C[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is ZHQWIPZHVNCTLS-XYRYIPEASA-N. The full InChI is InChI=1S/C34H29FN4O/c1-21-15-31-25(18-37-39(31)27-12-10-26(35)11-13-27)16-28(21)34-20-38(19-29(34)32(34)23-5-3-2-4-6-23)33(40)30-14-9-24(17-36-30)22-7-8-22/h2-6,9-18,22,29,32H,7-8,19-20H2,1H3/t29-,32-,34+/m0/s1.
What are the key properties of (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
(5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 528.63 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-2-pyridinyl)-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 168961288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).