4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide

C27H23ClFN5O2 — CID 11649082

IUPAC4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2=NC(C)=C(C(=O)Nc3ccc4[nH]ncc4c3)C(c3ccc(Cl)cc3F)N2C)cc1
InChIInChI=1S/C27H23ClFN5O2/c1-15-24(27(35)32-19-7-11-23-17(12-19)14-30-33-23)25(21-10-6-18(28)13-22(21)29)34(2)26(31-15)16-4-8-20(36-3)9-5-16/h4-14,25H,1-3H3,(H,30,33)(H,32,35)
InChIKeyGGFMEGVTQHFETM-UHFFFAOYSA-N
MW503.97 g/mol
LogP5.71
Rot. Bonds5

About 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide

4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide (PubChem CID 11649082) 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)-3,6-dimethyl-4H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide
PubChem CID11649082
Molecular FormulaC27H23ClFN5O2
Molecular Weight503.97 g/mol
Exact Mass503.15
IUPAC Name4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2=NC(C)=C(C(=O)Nc3ccc4[nH]ncc4c3)C(c3ccc(Cl)cc3F)N2C)cc1
InChIInChI=1S/C27H23ClFN5O2/c1-15-24(27(35)32-19-7-11-23-17(12-19)14-30-33-23)25(21-10-6-18(28)13-22(21)29)34(2)26(31-15)16-4-8-20(36-3)9-5-16/h4-14,25H,1-3H3,(H,30,33)(H,32,35)
InChIKeyGGFMEGVTQHFETM-UHFFFAOYSA-N
XLogP5.71
TPSA82.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.97
LogP ≤ 55.71
H-Bond Donors ≤ 52
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)-3,6-dimethyl-4H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide (CID 11649082) is 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide is COc1ccc(C2=NC(C)=C(C(=O)Nc3ccc4[nH]ncc4c3)C(c3ccc(Cl)cc3F)N2C)cc1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide?
The InChIKey is GGFMEGVTQHFETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O2/c1-15-24(27(35)32-19-7-11-23-17(12-19)14-30-33-23)25(21-10-6-18(28)13-22(21)29)34(2)26(31-15)16-4-8-20(36-3)9-5-16/h4-14,25H,1-3H3,(H,30,33)(H,32,35).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide?
4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-3,6-dimethyl-4H-pyrimidine-5-carboxamide has a molecular weight of 503.97 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 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)-3,6-dimethyl-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 11649082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).