ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene

C36H49FN6O3 — CID 142326399

IUPACethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.C=CC(=O)N1CCC(NC(=O)c2nn(CC(/C=C\C(=C)F)=C/C)c3c2CN(C(=O)c2ccc[nH]2)CC3C)CC1.CC
InChIInChI=1S/C29H35FN6O3.C5H8.C2H6/c1-5-21(10-9-20(4)30)17-36-27-19(3)16-35(29(39)24-8-7-13-31-24)18-23(27)26(33-36)28(38)32-22-11-14-34(15-12-22)25(37)6-2;1-3-5-4-2;1-2/h5-10,13,19,22,31H,2,4,11-12,14-18H2,1,3H3,(H,32,38);3-5H,1H2,2H3;1-2H3/b10-9-,21-5-;5-4-;
InChIKeyKZEKRHFOZKOJRP-XONLTOGGSA-N
MW632.83 g/mol
LogP6.64
Rot. Bonds9

About ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene

ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene (PubChem CID 142326399) has the molecular formula C36H49FN6O3 and a molecular weight of 632.83 g/mol. Its IUPAC name is ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Nameethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene
PubChem CID142326399
Molecular FormulaC36H49FN6O3
Molecular Weight632.83 g/mol
Exact Mass632.39
IUPAC Nameethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.C=CC(=O)N1CCC(NC(=O)c2nn(CC(/C=C\C(=C)F)=C/C)c3c2CN(C(=O)c2ccc[nH]2)CC3C)CC1.CC
InChIInChI=1S/C29H35FN6O3.C5H8.C2H6/c1-5-21(10-9-20(4)30)17-36-27-19(3)16-35(29(39)24-8-7-13-31-24)18-23(27)26(33-36)28(38)32-22-11-14-34(15-12-22)25(37)6-2;1-3-5-4-2;1-2/h5-10,13,19,22,31H,2,4,11-12,14-18H2,1,3H3,(H,32,38);3-5H,1H2,2H3;1-2H3/b10-9-,21-5-;5-4-;
InChIKeyKZEKRHFOZKOJRP-XONLTOGGSA-N
XLogP6.64
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene with MolForge

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

Launch Full Analysis

Related Compounds

(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 134433199
1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 134433278
N-(4-fluorophenyl)-7-methyl-1-[(Z)-pent-3-enyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 134433396
N-(3-aminophenyl)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 134433302
1-[(4-fluorophenyl)methyl]-5,7-dimethyl-N-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 142326395
N-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 134433193
(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(prop-2-enoylamino)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 134433198
1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 158549563
ethene;1-[(4-fluorophenyl)methyl]-N-(5-formamido-1,3-thiazol-2-yl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;prop-1-ene
CID 142326396
(7R)-7-methyl-N-(3-methylphenyl)-1-[(4-methylphenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 139356344
(7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 134433155
(7R)-1-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 134433195

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene?
The IUPAC name of ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene (CID 142326399) is ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene.
What is the SMILES notation for ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene?
The canonical SMILES for ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene is C=C/C=C\C.C=CC(=O)N1CCC(NC(=O)c2nn(CC(/C=C\C(=C)F)=C/C)c3c2CN(C(=O)c2ccc[nH]2)CC3C)CC1.CC.
What is the InChIKey of ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene?
The InChIKey is KZEKRHFOZKOJRP-XONLTOGGSA-N. The full InChI is InChI=1S/C29H35FN6O3.C5H8.C2H6/c1-5-21(10-9-20(4)30)17-36-27-19(3)16-35(29(39)24-8-7-13-31-24)18-23(27)26(33-36)28(38)32-22-11-14-34(15-12-22)25(37)6-2;1-3-5-4-2;1-2/h5-10,13,19,22,31H,2,4,11-12,14-18H2,1,3H3,(H,32,38);3-5H,1H2,2H3;1-2H3/b10-9-,21-5-;5-4-;.
What are the key properties of ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene?
ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene has a molecular weight of 632.83 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-7-methyl-N-(1-prop-2-enoylpiperidin-4-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(3Z)-penta-1,3-diene is sourced from PubChem (CID 142326399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).