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

C26H21ClFN5O2 — CID 11641672

IUPAC4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIInChI=1S/C26H21ClFN5O2/c1-14-23(26(34)31-18-6-10-22-16(11-18)13-29-33-22)24(20-9-5-17(27)12-21(20)28)32-25(30-14)15-3-7-19(35-2)8-4-15/h3-13,24H,1-2H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyGEWPHZNCWUIEEN-UHFFFAOYSA-N
MW489.94 g/mol
LogP5.37
Rot. Bonds5

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

4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 11641672) has the molecular formula C26H21ClFN5O2 and a molecular weight of 489.94 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID11641672
Molecular FormulaC26H21ClFN5O2
Molecular Weight489.94 g/mol
Exact Mass489.14
IUPAC Name4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIInChI=1S/C26H21ClFN5O2/c1-14-23(26(34)31-18-6-10-22-16(11-18)13-29-33-22)24(20-9-5-17(27)12-21(20)28)32-25(30-14)15-3-7-19(35-2)8-4-15/h3-13,24H,1-2H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyGEWPHZNCWUIEEN-UHFFFAOYSA-N
XLogP5.37
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.94
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 11641672) is 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is COc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is GEWPHZNCWUIEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c1-14-23(26(34)31-18-6-10-22-16(11-18)13-29-33-22)24(20-9-5-17(27)12-21(20)28)32-25(30-14)15-3-7-19(35-2)8-4-15/h3-13,24H,1-2H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 489.94 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 11641672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).