2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C26H21F2N5O — CID 11590642

IUPAC2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(C)c(F)c2)N1
InChIInChI=1S/C26H21F2N5O/c1-14-3-4-17(12-21(14)28)25-30-15(2)23(24(32-25)16-5-7-19(27)8-6-16)26(34)31-20-9-10-22-18(11-20)13-29-33-22/h3-13,24H,1-2H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyAUZZJWUIAZQEBQ-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.15
Rot. Bonds4

About 2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 11590642) has the molecular formula C26H21F2N5O and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID11590642
Molecular FormulaC26H21F2N5O
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(C)c(F)c2)N1
InChIInChI=1S/C26H21F2N5O/c1-14-3-4-17(12-21(14)28)25-30-15(2)23(24(32-25)16-5-7-19(27)8-6-16)26(34)31-20-9-10-22-18(11-20)13-29-33-22/h3-13,24H,1-2H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyAUZZJWUIAZQEBQ-UHFFFAOYSA-N
XLogP5.15
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 11590642) is 2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(C)c(F)c2)N1.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is AUZZJWUIAZQEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O/c1-14-3-4-17(12-21(14)28)25-30-15(2)23(24(32-25)16-5-7-19(27)8-6-16)26(34)31-20-9-10-22-18(11-20)13-29-33-22/h3-13,24H,1-2H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of 2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 11590642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).