tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate

C29H31F2N5O4 — CID 143344626

IUPACtert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate
SMILESC/C=C1C(=C/CC(=O)OC(C)(C)C)\CCC\1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2c(F)cnn12
InChIInChI=1S/C29H31F2N5O4/c1-5-20-18(9-13-25(37)40-29(2,3)4)8-12-22(20)35-28(39)24-14-23(34-26-21(31)16-33-36(24)26)27(38)32-15-17-6-10-19(30)11-7-17/h5-7,9-11,14,16,22H,8,12-13,15H2,1-4H3,(H,32,38)(H,35,39)/b18-9-,20-5+
InChIKeyYGWUVKQEVKJNNE-PFJWLXONSA-N
MW551.59 g/mol
LogP4.43
Rot. Bonds7

About tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate

tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate (PubChem CID 143344626) has the molecular formula C29H31F2N5O4 and a molecular weight of 551.59 g/mol. Its IUPAC name is tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate
PubChem CID143344626
Molecular FormulaC29H31F2N5O4
Molecular Weight551.59 g/mol
Exact Mass551.23
IUPAC Nametert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate
SMILESC/C=C1C(=C/CC(=O)OC(C)(C)C)\CCC\1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2c(F)cnn12
InChIInChI=1S/C29H31F2N5O4/c1-5-20-18(9-13-25(37)40-29(2,3)4)8-12-22(20)35-28(39)24-14-23(34-26-21(31)16-33-36(24)26)27(38)32-15-17-6-10-19(30)11-7-17/h5-7,9-11,14,16,22H,8,12-13,15H2,1-4H3,(H,32,38)(H,35,39)/b18-9-,20-5+
InChIKeyYGWUVKQEVKJNNE-PFJWLXONSA-N
XLogP4.43
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377630
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377741
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67776704
N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 44530259
5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1924550
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459575
N-(2-aminoethyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 119382070
6-methyl-N-[2-(methylamino)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 119499985
6-methyl-N-(1-methylpyrrolidin-3-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 166627546
N-[2-(methylamino)ethyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 166635665
N-(1-aminopropan-2-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 166636202
N-cyclopentyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1050347

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate?
The IUPAC name of 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) is tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate.
What is the SMILES notation for tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate?
The canonical SMILES for tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate is C/C=C1C(=C/CC(=O)OC(C)(C)C)\CCC\1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2c(F)cnn12.
What is the InChIKey of tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate?
The InChIKey is YGWUVKQEVKJNNE-PFJWLXONSA-N. The full InChI is InChI=1S/C29H31F2N5O4/c1-5-20-18(9-13-25(37)40-29(2,3)4)8-12-22(20)35-28(39)24-14-23(34-26-21(31)16-33-36(24)26)27(38)32-15-17-6-10-19(30)11-7-17/h5-7,9-11,14,16,22H,8,12-13,15H2,1-4H3,(H,32,38)(H,35,39)/b18-9-,20-5+.
What are the key properties of tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate?
tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate has a molecular weight of 551.59 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]propanoate is sourced from PubChem (CID 143344626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).