4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C27H21F4N5O2 — CID 25093240

IUPAC4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(C2=NC(c3ccc(C(F)(F)F)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIInChI=1S/C27H21F4N5O2/c1-14-23(26(37)34-18-6-10-22-16(11-18)13-32-36-22)24(20-9-5-17(12-21(20)28)27(29,30)31)35-25(33-14)15-3-7-19(38-2)8-4-15/h3-13,24H,1-2H3,(H,32,36)(H,33,35)(H,34,37)
InChIKeyUDGVPGNQAALWQS-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.73
Rot. Bonds5

About 4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 25093240) has the molecular formula C27H21F4N5O2 and a molecular weight of 523.49 g/mol. Its IUPAC name is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID25093240
Molecular FormulaC27H21F4N5O2
Molecular Weight523.49 g/mol
Exact Mass523.16
IUPAC Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(C2=NC(c3ccc(C(F)(F)F)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIInChI=1S/C27H21F4N5O2/c1-14-23(26(37)34-18-6-10-22-16(11-18)13-32-36-22)24(20-9-5-17(12-21(20)28)27(29,30)31)35-25(33-14)15-3-7-19(38-2)8-4-15/h3-13,24H,1-2H3,(H,32,36)(H,33,35)(H,34,37)
InChIKeyUDGVPGNQAALWQS-UHFFFAOYSA-N
XLogP5.73
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 25093240) is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is COc1ccc(C2=NC(c3ccc(C(F)(F)F)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1.
What is the InChIKey of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is UDGVPGNQAALWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2/c1-14-23(26(37)34-18-6-10-22-16(11-18)13-32-36-22)24(20-9-5-17(12-21(20)28)27(29,30)31)35-25(33-14)15-3-7-19(38-2)8-4-15/h3-13,24H,1-2H3,(H,32,36)(H,33,35)(H,34,37).
What are the key properties of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 523.49 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 25093240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).