3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone

C44H52F2N4O3 — CID 161093779

IUPAC3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone
SMILESCOC1(Cc2ccccc2F)CCCC(CC(=O)c2ccc3c(c2)c(-c2ccnc(C)c2)nn3C)C1.COC1(Cc2ccccc2F)CCCC(N)C1
InChIInChI=1S/C30H32FN3O2.C14H20FNO/c1-20-15-23(12-14-32-20)29-25-17-22(10-11-27(25)34(2)33-29)28(35)16-21-7-6-13-30(18-21,36-3)19-24-8-4-5-9-26(24)31;1-17-14(8-4-6-12(16)10-14)9-11-5-2-3-7-13(11)15/h4-5,8-12,14-15,17,21H,6-7,13,16,18-19H2,1-3H3;2-3,5,7,12H,4,6,8-10,16H2,1H3
InChIKeyUHNCUCVUSKMPJO-UHFFFAOYSA-N
MW722.92 g/mol
LogP9.13
Rot. Bonds10

About 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone

3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone (PubChem CID 161093779) has the molecular formula C44H52F2N4O3 and a molecular weight of 722.92 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone
PubChem CID161093779
Molecular FormulaC44H52F2N4O3
Molecular Weight722.92 g/mol
Exact Mass722.40
IUPAC Name3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone
SMILESCOC1(Cc2ccccc2F)CCCC(CC(=O)c2ccc3c(c2)c(-c2ccnc(C)c2)nn3C)C1.COC1(Cc2ccccc2F)CCCC(N)C1
InChIInChI=1S/C30H32FN3O2.C14H20FNO/c1-20-15-23(12-14-32-20)29-25-17-22(10-11-27(25)34(2)33-29)28(35)16-21-7-6-13-30(18-21,36-3)19-24-8-4-5-9-26(24)31;1-17-14(8-4-6-12(16)10-14)9-11-5-2-3-7-13(11)15/h4-5,8-12,14-15,17,21H,6-7,13,16,18-19H2,1-3H3;2-3,5,7,12H,4,6,8-10,16H2,1H3
InChIKeyUHNCUCVUSKMPJO-UHFFFAOYSA-N
XLogP9.13
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone (CID 161093779) is 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone is COC1(Cc2ccccc2F)CCCC(CC(=O)c2ccc3c(c2)c(-c2ccnc(C)c2)nn3C)C1.COC1(Cc2ccccc2F)CCCC(N)C1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone?
The InChIKey is UHNCUCVUSKMPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O2.C14H20FNO/c1-20-15-23(12-14-32-20)29-25-17-22(10-11-27(25)34(2)33-29)28(35)16-21-7-6-13-30(18-21,36-3)19-24-8-4-5-9-26(24)31;1-17-14(8-4-6-12(16)10-14)9-11-5-2-3-7-13(11)15/h4-5,8-12,14-15,17,21H,6-7,13,16,18-19H2,1-3H3;2-3,5,7,12H,4,6,8-10,16H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone?
3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone has a molecular weight of 722.92 g/mol, XLogP of 9.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone is sourced from PubChem (CID 161093779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).