(Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen

C33H44F4N4O2 — CID 145240547

IUPAC(Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen
SMILESC=C(/C=C(\OC)C1(C(F)(F)F)CC1)CCC(=O)CC1=CC2CC2(c2ccc(Nc3cnn(CC(C)C)c3C)nc2)C=C1F.[H][H].[H][H].[H][H]
InChIInChI=1S/C33H38F4N4O2.3H2/c1-20(2)19-41-22(4)28(18-39-41)40-30-9-7-24(17-38-30)31-15-25(31)13-23(27(34)16-31)14-26(42)8-6-21(3)12-29(43-5)32(10-11-32)33(35,36)37;;;/h7,9,12-13,16-18,20,25H,3,6,8,10-11,14-15,19H2,1-2,4-5H3,(H,38,40);3*1H/b29-12-;;;
InChIKeyZOFQZGQTLBMQMS-YAUQWDJMSA-N
MW604.73 g/mol
LogP8.94
Rot. Bonds13

About (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen

(Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen (PubChem CID 145240547) has the molecular formula C33H44F4N4O2 and a molecular weight of 604.73 g/mol. Its IUPAC name is (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen.

Molecular Properties

Compound Name(Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen
PubChem CID145240547
Molecular FormulaC33H44F4N4O2
Molecular Weight604.73 g/mol
Exact Mass604.34
IUPAC Name(Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen
SMILESC=C(/C=C(\OC)C1(C(F)(F)F)CC1)CCC(=O)CC1=CC2CC2(c2ccc(Nc3cnn(CC(C)C)c3C)nc2)C=C1F.[H][H].[H][H].[H][H]
InChIInChI=1S/C33H38F4N4O2.3H2/c1-20(2)19-41-22(4)28(18-39-41)40-30-9-7-24(17-38-30)31-15-25(31)13-23(27(34)16-31)14-26(42)8-6-21(3)12-29(43-5)32(10-11-32)33(35,36)37;;;/h7,9,12-13,16-18,20,25H,3,6,8,10-11,14-15,19H2,1-2,4-5H3,(H,38,40);3*1H/b29-12-;;;
InChIKeyZOFQZGQTLBMQMS-YAUQWDJMSA-N
XLogP8.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen?
The IUPAC name of (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen (CID 145240547) is (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen.
What is the SMILES notation for (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen?
The canonical SMILES for (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen is C=C(/C=C(\OC)C1(C(F)(F)F)CC1)CCC(=O)CC1=CC2CC2(c2ccc(Nc3cnn(CC(C)C)c3C)nc2)C=C1F.[H][H].[H][H].[H][H].
What is the InChIKey of (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen?
The InChIKey is ZOFQZGQTLBMQMS-YAUQWDJMSA-N. The full InChI is InChI=1S/C33H38F4N4O2.3H2/c1-20(2)19-41-22(4)28(18-39-41)40-30-9-7-24(17-38-30)31-15-25(31)13-23(27(34)16-31)14-26(42)8-6-21(3)12-29(43-5)32(10-11-32)33(35,36)37;;;/h7,9,12-13,16-18,20,25H,3,6,8,10-11,14-15,19H2,1-2,4-5H3,(H,38,40);3*1H/b29-12-;;;.
What are the key properties of (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen?
(Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen has a molecular weight of 604.73 g/mol, XLogP of 8.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen is sourced from PubChem (CID 145240547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).