(2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide

C32H38F3N7O2 — CID 143484580

IUPAC(2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide
SMILESC/C=C\C(=C/C(=C/CC)NCCCN1CCCOCC1)C(=O)Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1
InChIInChI=1S/C32H38F3N7O2/c1-3-8-24(20-26(9-4-2)37-14-6-15-41-16-7-18-44-19-17-41)31(43)39-27-11-12-30(38-23-27)42-29(32(33,34)35)21-28(40-42)25-10-5-13-36-22-25/h3,5,8-13,20-23,37H,4,6-7,14-19H2,1-2H3,(H,39,43)/b8-3-,24-20+,26-9-
InChIKeyKFPPCVSTXWOPLO-VEJPXADYSA-N
MW609.70 g/mol
LogP5.78
Rot. Bonds12

About (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide

(2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide (PubChem CID 143484580) has the molecular formula C32H38F3N7O2 and a molecular weight of 609.70 g/mol. Its IUPAC name is (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide
PubChem CID143484580
Molecular FormulaC32H38F3N7O2
Molecular Weight609.70 g/mol
Exact Mass609.30
IUPAC Name(2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide
SMILESC/C=C\C(=C/C(=C/CC)NCCCN1CCCOCC1)C(=O)Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1
InChIInChI=1S/C32H38F3N7O2/c1-3-8-24(20-26(9-4-2)37-14-6-15-41-16-7-18-44-19-17-41)31(43)39-27-11-12-30(38-23-27)42-29(32(33,34)35)21-28(40-42)25-10-5-13-36-22-25/h3,5,8-13,20-23,37H,4,6-7,14-19H2,1-2H3,(H,39,43)/b8-3-,24-20+,26-9-
InChIKeyKFPPCVSTXWOPLO-VEJPXADYSA-N
XLogP5.78
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide with MolForge

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Related Compounds

N-[6-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-2-(3-morpholin-4-ylpropylamino)pyridine-4-carboxamide
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6-methyl-N-(3-morpholin-4-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide
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2-methyl-N-(3-morpholin-4-ylpropyl)-6-pyridin-3-ylpyrimidin-4-amine
CID 4998539
N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide;hydrochloride
CID 2909951
6-[5-[difluoro(phosphanyl)methyl]-3-pyridin-3-ylpyrazol-1-yl]-N-naphthalen-2-ylpyridine-3-carboxamide
CID 143483780
N-(3-morpholin-4-ylpropyl)-2-phenylpent-2-enamide
CID 140983170
2-(2-hydroxyethylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 10298748
N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide
CID 3971109
N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 22517341
N-(3-morpholin-4-ylpropyl)-5-phenyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44602326
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663347

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide?
The IUPAC name of (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide (CID 143484580) is (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide?
The canonical SMILES for (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide is C/C=C\C(=C/C(=C/CC)NCCCN1CCCOCC1)C(=O)Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1.
What is the InChIKey of (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide?
The InChIKey is KFPPCVSTXWOPLO-VEJPXADYSA-N. The full InChI is InChI=1S/C32H38F3N7O2/c1-3-8-24(20-26(9-4-2)37-14-6-15-41-16-7-18-44-19-17-41)31(43)39-27-11-12-30(38-23-27)42-29(32(33,34)35)21-28(40-42)25-10-5-13-36-22-25/h3,5,8-13,20-23,37H,4,6-7,14-19H2,1-2H3,(H,39,43)/b8-3-,24-20+,26-9-.
What are the key properties of (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide?
(2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide has a molecular weight of 609.70 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-[3-(1,4-oxazepan-4-yl)propylamino]-2-[(Z)-prop-1-enyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]hepta-2,4-dienamide is sourced from PubChem (CID 143484580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).