(3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid

C29H32F3N5O5 — CID 143344500

IUPAC(3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid
SMILESC/C=C(\C=C/C=C(\C)OC(F)(F)F)CNC(=O)c1cc(C(=O)NC2CCC(=C(\C)CC(=O)O)/C2=C\C)n2nccc2n1
InChIInChI=1S/C29H32F3N5O5/c1-5-19(9-7-8-18(4)42-29(30,31)32)16-33-27(40)23-15-24(37-25(35-23)12-13-34-37)28(41)36-22-11-10-21(20(22)6-2)17(3)14-26(38)39/h5-9,12-13,15,22H,10-11,14,16H2,1-4H3,(H,33,40)(H,36,41)(H,38,39)/b9-7-,18-8+,19-5+,20-6+,21-17-
InChIKeyDWKKPAWBVHWHGR-ULEVAWGUSA-N
MW587.60 g/mol
LogP5.03
Rot. Bonds10

About (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid

(3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid (PubChem CID 143344500) has the molecular formula C29H32F3N5O5 and a molecular weight of 587.60 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid.

Molecular Properties

Compound Name(3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid
PubChem CID143344500
Molecular FormulaC29H32F3N5O5
Molecular Weight587.60 g/mol
Exact Mass587.24
IUPAC Name(3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid
SMILESC/C=C(\C=C/C=C(\C)OC(F)(F)F)CNC(=O)c1cc(C(=O)NC2CCC(=C(\C)CC(=O)O)/C2=C\C)n2nccc2n1
InChIInChI=1S/C29H32F3N5O5/c1-5-19(9-7-8-18(4)42-29(30,31)32)16-33-27(40)23-15-24(37-25(35-23)12-13-34-37)28(41)36-22-11-10-21(20(22)6-2)17(3)14-26(38)39/h5-9,12-13,15,22H,10-11,14,16H2,1-4H3,(H,33,40)(H,36,41)(H,38,39)/b9-7-,18-8+,19-5+,20-6+,21-17-
InChIKeyDWKKPAWBVHWHGR-ULEVAWGUSA-N
XLogP5.03
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 55.03
H-Bond Donors ≤ 53
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 (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid with MolForge

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Related Compounds

5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propane
CID 143345576
tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate
CID 143346292
7-N-[(1-acetylpiperidin-4-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587529
5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587604
5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143342111
7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 143342708
tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate
CID 143344626
7-N-[(3Z,6E)-6-cyanocyclodeca-3,6-dien-1-yl]-3-fluoro-5-N-methylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143344929
5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143345577
(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid
CID 143346555
5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol
CID 143342110
7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane
CID 143342707

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid?
The IUPAC name of (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid (CID 143344500) is (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid.
What is the SMILES notation for (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid?
The canonical SMILES for (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid is C/C=C(\C=C/C=C(\C)OC(F)(F)F)CNC(=O)c1cc(C(=O)NC2CCC(=C(\C)CC(=O)O)/C2=C\C)n2nccc2n1.
What is the InChIKey of (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid?
The InChIKey is DWKKPAWBVHWHGR-ULEVAWGUSA-N. The full InChI is InChI=1S/C29H32F3N5O5/c1-5-19(9-7-8-18(4)42-29(30,31)32)16-33-27(40)23-15-24(37-25(35-23)12-13-34-37)28(41)36-22-11-10-21(20(22)6-2)17(3)14-26(38)39/h5-9,12-13,15,22H,10-11,14,16H2,1-4H3,(H,33,40)(H,36,41)(H,38,39)/b9-7-,18-8+,19-5+,20-6+,21-17-.
What are the key properties of (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid?
(3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid has a molecular weight of 587.60 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid is sourced from PubChem (CID 143344500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).