1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone

C34H42F3N5O3 — CID 155991475

IUPAC1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cn3nc(C(F)(F)F)cc3C3CC3)Cc3cccc(C)c32)cc1
InChIInChI=1S/C34H42F3N5O3/c1-23(2)39-15-6-16-41(31(43)19-25-9-13-28(45-4)14-10-25)33-24(3)7-5-8-27(33)21-40(18-17-39)32(44)22-42-29(26-11-12-26)20-30(38-42)34(35,36)37/h5,7-10,13-14,20,23,26H,6,11-12,15-19,21-22H2,1-4H3
InChIKeyNLRRCDQXRXSASV-UHFFFAOYSA-N
MW625.74 g/mol
LogP5.81
Rot. Bonds7

About 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone

1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 155991475) has the molecular formula C34H42F3N5O3 and a molecular weight of 625.74 g/mol. Its IUPAC name is 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID155991475
Molecular FormulaC34H42F3N5O3
Molecular Weight625.74 g/mol
Exact Mass625.32
IUPAC Name1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cn3nc(C(F)(F)F)cc3C3CC3)Cc3cccc(C)c32)cc1
InChIInChI=1S/C34H42F3N5O3/c1-23(2)39-15-6-16-41(31(43)19-25-9-13-28(45-4)14-10-25)33-24(3)7-5-8-27(33)21-40(18-17-39)32(44)22-42-29(26-11-12-26)20-30(38-42)34(35,36)37/h5,7-10,13-14,20,23,26H,6,11-12,15-19,21-22H2,1-4H3
InChIKeyNLRRCDQXRXSASV-UHFFFAOYSA-N
XLogP5.81
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone (CID 155991475) is 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cn3nc(C(F)(F)F)cc3C3CC3)Cc3cccc(C)c32)cc1.
What is the InChIKey of 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is NLRRCDQXRXSASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N5O3/c1-23(2)39-15-6-16-41(31(43)19-25-9-13-28(45-4)14-10-25)33-24(3)7-5-8-27(33)21-40(18-17-39)32(44)22-42-29(26-11-12-26)20-30(38-42)34(35,36)37/h5,7-10,13-14,20,23,26H,6,11-12,15-19,21-22H2,1-4H3.
What are the key properties of 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone?
1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 625.74 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 155991475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).