N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide

C35H33F4N9O2 — CID 177014188

IUPACN-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESC=C(Cn1cc(F)cn1)C(=C)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)Cc2cnn(-c3ccccc3)c21
InChIInChI=1S/C20H17F3N6O2.C15H16FN3/c1-2-28-18-12(11-25-29(18)13-6-4-3-5-7-13)10-14(19(28)31)26-17(30)16-24-9-8-15(27-16)20(21,22)23;1-12(10-19-11-15(16)9-18-19)13(2)17-8-14-6-4-3-5-7-14/h3-9,11,14H,2,10H2,1H3,(H,26,30);3-7,9,11,17H,1-2,8,10H2
InChIKeyICUVWDXABMGSFL-UHFFFAOYSA-N
MW687.70 g/mol
LogP5.27
Rot. Bonds10

About N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide

N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 177014188) has the molecular formula C35H33F4N9O2 and a molecular weight of 687.70 g/mol. Its IUPAC name is N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide
PubChem CID177014188
Molecular FormulaC35H33F4N9O2
Molecular Weight687.70 g/mol
Exact Mass687.27
IUPAC NameN-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESC=C(Cn1cc(F)cn1)C(=C)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)Cc2cnn(-c3ccccc3)c21
InChIInChI=1S/C20H17F3N6O2.C15H16FN3/c1-2-28-18-12(11-25-29(18)13-6-4-3-5-7-13)10-14(19(28)31)26-17(30)16-24-9-8-15(27-16)20(21,22)23;1-12(10-19-11-15(16)9-18-19)13(2)17-8-14-6-4-3-5-7-14/h3-9,11,14H,2,10H2,1H3,(H,26,30);3-7,9,11,17H,1-2,8,10H2
InChIKeyICUVWDXABMGSFL-UHFFFAOYSA-N
XLogP5.27
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The IUPAC name of N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 177014188) is N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide is C=C(Cn1cc(F)cn1)C(=C)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)Cc2cnn(-c3ccccc3)c21.
What is the InChIKey of N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The InChIKey is ICUVWDXABMGSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2.C15H16FN3/c1-2-28-18-12(11-25-29(18)13-6-4-3-5-7-13)10-14(19(28)31)26-17(30)16-24-9-8-15(27-16)20(21,22)23;1-12(10-19-11-15(16)9-18-19)13(2)17-8-14-6-4-3-5-7-14/h3-9,11,14H,2,10H2,1H3,(H,26,30);3-7,9,11,17H,1-2,8,10H2.
What are the key properties of N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide?
N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 687.70 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4-fluoropyrazol-1-yl)methyl]buta-1,3-dien-2-amine;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 177014188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).