(Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one

C29H28ClF3N6O2 — CID 178185043

IUPAC(Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one
SMILESNc1cc(C(F)(F)F)ncc1C(=O)N1CCc2c3c(nn2-c2ccc(C4CCC4)cc2)CCN(C(=O)/C=C\Cl)CC31
InChIInChI=1S/C29H28ClF3N6O2/c30-11-8-26(40)37-12-9-22-27-23(39(36-22)19-6-4-18(5-7-19)17-2-1-3-17)10-13-38(24(27)16-37)28(41)20-15-35-25(14-21(20)34)29(31,32)33/h4-8,11,14-15,17,24H,1-3,9-10,12-13,16H2,(H2,34,35)/b11-8-
InChIKeyVVCNOBSUAURIJR-FLIBITNWSA-N
MW585.03 g/mol
LogP5.01
Rot. Bonds4

About (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one

(Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one (PubChem CID 178185043) has the molecular formula C29H28ClF3N6O2 and a molecular weight of 585.03 g/mol. Its IUPAC name is (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one
PubChem CID178185043
Molecular FormulaC29H28ClF3N6O2
Molecular Weight585.03 g/mol
Exact Mass584.19
IUPAC Name(Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one
SMILESNc1cc(C(F)(F)F)ncc1C(=O)N1CCc2c3c(nn2-c2ccc(C4CCC4)cc2)CCN(C(=O)/C=C\Cl)CC31
InChIInChI=1S/C29H28ClF3N6O2/c30-11-8-26(40)37-12-9-22-27-23(39(36-22)19-6-4-18(5-7-19)17-2-1-3-17)10-13-38(24(27)16-37)28(41)20-15-35-25(14-21(20)34)29(31,32)33/h4-8,11,14-15,17,24H,1-3,9-10,12-13,16H2,(H2,34,35)/b11-8-
InChIKeyVVCNOBSUAURIJR-FLIBITNWSA-N
XLogP5.01
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.03
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one?
The IUPAC name of (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one (CID 178185043) is (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one.
What is the SMILES notation for (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one?
The canonical SMILES for (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one is Nc1cc(C(F)(F)F)ncc1C(=O)N1CCc2c3c(nn2-c2ccc(C4CCC4)cc2)CCN(C(=O)/C=C\Cl)CC31.
What is the InChIKey of (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one?
The InChIKey is VVCNOBSUAURIJR-FLIBITNWSA-N. The full InChI is InChI=1S/C29H28ClF3N6O2/c30-11-8-26(40)37-12-9-22-27-23(39(36-22)19-6-4-18(5-7-19)17-2-1-3-17)10-13-38(24(27)16-37)28(41)20-15-35-25(14-21(20)34)29(31,32)33/h4-8,11,14-15,17,24H,1-3,9-10,12-13,16H2,(H2,34,35)/b11-8-.
What are the key properties of (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one?
(Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one has a molecular weight of 585.03 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[7-[4-amino-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclobutylphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]-3-chloroprop-2-en-1-one is sourced from PubChem (CID 178185043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).