N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide

C27H22F3N5O2 — CID 11591511

IUPACN-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1cccc(C2=NC(c3ccc(C(F)(F)F)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)c1
InChIInChI=1S/C27H22F3N5O2/c1-15-23(26(36)33-20-10-11-22-18(12-20)14-31-35-22)24(16-6-8-19(9-7-16)27(28,29)30)34-25(32-15)17-4-3-5-21(13-17)37-2/h3-14,24H,1-2H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyIMMZIMLWSFQLED-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.59
Rot. Bonds5

About N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide

N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 11591511) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide
PubChem CID11591511
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC NameN-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1cccc(C2=NC(c3ccc(C(F)(F)F)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)c1
InChIInChI=1S/C27H22F3N5O2/c1-15-23(26(36)33-20-10-11-22-18(12-20)14-31-35-22)24(16-6-8-19(9-7-16)27(28,29)30)34-25(32-15)17-4-3-5-21(13-17)37-2/h3-14,24H,1-2H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyIMMZIMLWSFQLED-UHFFFAOYSA-N
XLogP5.59
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide (CID 11591511) is N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide is COc1cccc(C2=NC(c3ccc(C(F)(F)F)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)c1.
What is the InChIKey of N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is IMMZIMLWSFQLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-15-23(26(36)33-20-10-11-22-18(12-20)14-31-35-22)24(16-6-8-19(9-7-16)27(28,29)30)34-25(32-15)17-4-3-5-21(13-17)37-2/h3-14,24H,1-2H3,(H,31,35)(H,32,34)(H,33,36).
What are the key properties of N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide?
N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 505.50 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 11591511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).