N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide

C29H25F3N6O2 — CID 137425361

IUPACN-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide
SMILESCc1cc(-c2ncc3nc(C(F)(F)F)cc(C)c3n2)ccc1NC(=O)c1ccnn1CCOCc1ccccc1
InChIInChI=1S/C29H25F3N6O2/c1-18-14-21(27-33-16-23-26(37-27)19(2)15-25(35-23)29(30,31)32)8-9-22(18)36-28(39)24-10-11-34-38(24)12-13-40-17-20-6-4-3-5-7-20/h3-11,14-16H,12-13,17H2,1-2H3,(H,36,39)
InChIKeyDGDXWNWIIOXHAL-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.99
Rot. Bonds8

About N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide

N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide (PubChem CID 137425361) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide
PubChem CID137425361
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC NameN-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide
SMILESCc1cc(-c2ncc3nc(C(F)(F)F)cc(C)c3n2)ccc1NC(=O)c1ccnn1CCOCc1ccccc1
InChIInChI=1S/C29H25F3N6O2/c1-18-14-21(27-33-16-23-26(37-27)19(2)15-25(35-23)29(30,31)32)8-9-22(18)36-28(39)24-10-11-34-38(24)12-13-40-17-20-6-4-3-5-7-20/h3-11,14-16H,12-13,17H2,1-2H3,(H,36,39)
InChIKeyDGDXWNWIIOXHAL-UHFFFAOYSA-N
XLogP5.99
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide (CID 137425361) is N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide is Cc1cc(-c2ncc3nc(C(F)(F)F)cc(C)c3n2)ccc1NC(=O)c1ccnn1CCOCc1ccccc1.
What is the InChIKey of N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide?
The InChIKey is DGDXWNWIIOXHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-18-14-21(27-33-16-23-26(37-27)19(2)15-25(35-23)29(30,31)32)8-9-22(18)36-28(39)24-10-11-34-38(24)12-13-40-17-20-6-4-3-5-7-20/h3-11,14-16H,12-13,17H2,1-2H3,(H,36,39).
What are the key properties of N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide?
N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-2-(2-phenylmethoxyethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 137425361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).