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

C27H23ClFN5O2 — CID 11526248

IUPAC4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(CC2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIInChI=1S/C27H23ClFN5O2/c1-15-25(27(35)32-19-6-10-23-17(12-19)14-30-34-23)26(21-9-5-18(28)13-22(21)29)33-24(31-15)11-16-3-7-20(36-2)8-4-16/h3-10,12-14,26H,11H2,1-2H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyOEOQGLUETMMQNX-UHFFFAOYSA-N
MW503.97 g/mol
LogP5.56
Rot. Bonds6

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

4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 11526248) has the molecular formula C27H23ClFN5O2 and a molecular weight of 503.97 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID11526248
Molecular FormulaC27H23ClFN5O2
Molecular Weight503.97 g/mol
Exact Mass503.15
IUPAC Name4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(CC2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIInChI=1S/C27H23ClFN5O2/c1-15-25(27(35)32-19-6-10-23-17(12-19)14-30-34-23)26(21-9-5-18(28)13-22(21)29)33-24(31-15)11-16-3-7-20(36-2)8-4-16/h3-10,12-14,26H,11H2,1-2H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyOEOQGLUETMMQNX-UHFFFAOYSA-N
XLogP5.56
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.97
LogP ≤ 55.56
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)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 11526248) is 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]-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)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is COc1ccc(CC2=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)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is OEOQGLUETMMQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O2/c1-15-25(27(35)32-19-6-10-23-17(12-19)14-30-34-23)26(21-9-5-18(28)13-22(21)29)33-24(31-15)11-16-3-7-20(36-2)8-4-16/h3-10,12-14,26H,11H2,1-2H3,(H,30,34)(H,31,33)(H,32,35).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 503.97 g/mol, XLogP of 5.56, 6 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)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 11526248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).