ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide

C31H33F3N6O2 — CID 143484799

IUPACethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide
SMILESC=C(/C=C\C=C/C)Oc1ccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)cn1.CC.CC
InChIInChI=1S/C27H21F3N6O2.2C2H6/c1-3-4-5-7-18(2)38-25-12-9-20(16-33-25)26(37)34-21-10-11-24(32-17-21)36-23(27(28,29)30)14-22(35-36)19-8-6-13-31-15-19;2*1-2/h3-17H,2H2,1H3,(H,34,37);2*1-2H3/b4-3-,7-5-;;
InChIKeyBCAQPQFOZAOIJG-XSQCETJGSA-N
MW578.64 g/mol
LogP8.07
Rot. Bonds8

About ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide

ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide (PubChem CID 143484799) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Nameethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide
PubChem CID143484799
Molecular FormulaC31H33F3N6O2
Molecular Weight578.64 g/mol
Exact Mass578.26
IUPAC Nameethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide
SMILESC=C(/C=C\C=C/C)Oc1ccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)cn1.CC.CC
InChIInChI=1S/C27H21F3N6O2.2C2H6/c1-3-4-5-7-18(2)38-25-12-9-20(16-33-25)26(37)34-21-10-11-24(32-17-21)36-23(27(28,29)30)14-22(35-36)19-8-6-13-31-15-19;2*1-2/h3-17H,2H2,1H3,(H,34,37);2*1-2H3/b4-3-,7-5-;;
InChIKeyBCAQPQFOZAOIJG-XSQCETJGSA-N
XLogP8.07
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide with MolForge

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Related Compounds

5-(2-butoxy-5-acetylpyridin-3-yl)-3-ethyl-2-(pyridin-2-ylmethyl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135520505
N-(2-{[(4-Ethoxyphenyl)carbonyl]amino}ethyl)-1-pyridin-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884950
6-pyrazol-1-yl-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 89463802
6-(triazol-2-yl)-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 89464225
(3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyridin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 141488410
US10774086, Example 23
CID 134551595
5-(4-methoxyphenyl)-N-3-pyridinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1207958
N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 71460109
5-(5-acetyl-2-butoxy-3-pyridinyl)-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 136043740
2-(4-Fluorophenylamino)-N-((1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl) nicotinamide
CID 90681008
(3R)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 141488417
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide
CID 59374060

Frequently Asked Questions

What is the IUPAC name of ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide (CID 143484799) is ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide is C=C(/C=C\C=C/C)Oc1ccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)cn1.CC.CC.
What is the InChIKey of ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide?
The InChIKey is BCAQPQFOZAOIJG-XSQCETJGSA-N. The full InChI is InChI=1S/C27H21F3N6O2.2C2H6/c1-3-4-5-7-18(2)38-25-12-9-20(16-33-25)26(37)34-21-10-11-24(32-17-21)36-23(27(28,29)30)14-22(35-36)19-8-6-13-31-15-19;2*1-2/h3-17H,2H2,1H3,(H,34,37);2*1-2H3/b4-3-,7-5-;;.
What are the key properties of ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide?
ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide has a molecular weight of 578.64 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 143484799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).