N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C30H24F7N5O3 — CID 135568012

IUPACN-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc3n(n2)C(C(F)(F)C(F)(F)F)CC(c2ccc(F)cc2)N3)cc1COc1ccc(F)cc1
InChIInChI=1S/C30H24F7N5O3/c1-44-25-11-2-17(12-19(25)16-45-22-9-7-21(32)8-10-22)15-38-40-28(43)24-14-27-39-23(18-3-5-20(31)6-4-18)13-26(42(27)41-24)29(33,34)30(35,36)37/h2-12,14-15,23,26,39H,13,16H2,1H3,(H,40,43)/b38-15+
InChIKeyFEPVRPKMJGLMDC-DVRIZHICSA-N
MW635.54 g/mol
LogP6.81
Rot. Bonds9

About N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135568012) has the molecular formula C30H24F7N5O3 and a molecular weight of 635.54 g/mol. Its IUPAC name is N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID135568012
Molecular FormulaC30H24F7N5O3
Molecular Weight635.54 g/mol
Exact Mass635.18
IUPAC NameN-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc3n(n2)C(C(F)(F)C(F)(F)F)CC(c2ccc(F)cc2)N3)cc1COc1ccc(F)cc1
InChIInChI=1S/C30H24F7N5O3/c1-44-25-11-2-17(12-19(25)16-45-22-9-7-21(32)8-10-22)15-38-40-28(43)24-14-27-39-23(18-3-5-20(31)6-4-18)13-26(42(27)41-24)29(33,34)30(35,36)37/h2-12,14-15,23,26,39H,13,16H2,1H3,(H,40,43)/b38-15+
InChIKeyFEPVRPKMJGLMDC-DVRIZHICSA-N
XLogP6.81
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 136764234
5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4771848
N-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4051654
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1259045
(5S,7S)-N,5-bis(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135878988
5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133809
(5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853401
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852956
N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6167663
4-methoxy-N-[(E)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 25237190
ethyl (5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136911869

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135568012) is N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(/C=N/NC(=O)c2cc3n(n2)C(C(F)(F)C(F)(F)F)CC(c2ccc(F)cc2)N3)cc1COc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FEPVRPKMJGLMDC-DVRIZHICSA-N. The full InChI is InChI=1S/C30H24F7N5O3/c1-44-25-11-2-17(12-19(25)16-45-22-9-7-21(32)8-10-22)15-38-40-28(43)24-14-27-39-23(18-3-5-20(31)6-4-18)13-26(42(27)41-24)29(33,34)30(35,36)37/h2-12,14-15,23,26,39H,13,16H2,1H3,(H,40,43)/b38-15+.
What are the key properties of N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 635.54 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135568012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).