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

C26H22FN5O — CID 11597345

IUPAC4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2cccc(C)c2)N1
InChIInChI=1S/C26H22FN5O/c1-15-4-3-5-18(12-15)25-29-16(2)23(24(31-25)17-6-8-20(27)9-7-17)26(33)30-21-10-11-22-19(13-21)14-28-32-22/h3-14,24H,1-2H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyANRSRFHMKDYANL-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.01
Rot. Bonds4

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

4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 11597345) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID11597345
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2cccc(C)c2)N1
InChIInChI=1S/C26H22FN5O/c1-15-4-3-5-18(12-15)25-29-16(2)23(24(31-25)17-6-8-20(27)9-7-17)26(33)30-21-10-11-22-19(13-21)14-28-32-22/h3-14,24H,1-2H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyANRSRFHMKDYANL-UHFFFAOYSA-N
XLogP5.01
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide (CID 11597345) is 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2cccc(C)c2)N1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is ANRSRFHMKDYANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-15-4-3-5-18(12-15)25-29-16(2)23(24(31-25)17-6-8-20(27)9-7-17)26(33)30-21-10-11-22-19(13-21)14-28-32-22/h3-14,24H,1-2H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 11597345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).