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

C26H21ClF2N6O2 — CID 25093242

IUPAC4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCCOc1cc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3cc4cn[nH]c4cc3F)=C(C)N2)ccn1
InChIInChI=1S/C26H21ClF2N6O2/c1-3-37-22-9-14(6-7-30-22)25-32-13(2)23(24(34-25)17-5-4-16(27)10-18(17)28)26(36)33-21-8-15-12-31-35-20(15)11-19(21)29/h4-12,24H,3H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyDSPVWAIHVFERDQ-UHFFFAOYSA-N
MW522.94 g/mol
LogP5.29
Rot. Bonds6

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

4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 25093242) has the molecular formula C26H21ClF2N6O2 and a molecular weight of 522.94 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID25093242
Molecular FormulaC26H21ClF2N6O2
Molecular Weight522.94 g/mol
Exact Mass522.14
IUPAC Name4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCCOc1cc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3cc4cn[nH]c4cc3F)=C(C)N2)ccn1
InChIInChI=1S/C26H21ClF2N6O2/c1-3-37-22-9-14(6-7-30-22)25-32-13(2)23(24(34-25)17-5-4-16(27)10-18(17)28)26(36)33-21-8-15-12-31-35-20(15)11-19(21)29/h4-12,24H,3H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyDSPVWAIHVFERDQ-UHFFFAOYSA-N
XLogP5.29
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 25093242) is 4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CCOc1cc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3cc4cn[nH]c4cc3F)=C(C)N2)ccn1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is DSPVWAIHVFERDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N6O2/c1-3-37-22-9-14(6-7-30-22)25-32-13(2)23(24(34-25)17-5-4-16(27)10-18(17)28)26(36)33-21-8-15-12-31-35-20(15)11-19(21)29/h4-12,24H,3H2,1-2H3,(H,31,35)(H,32,34)(H,33,36).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 522.94 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-2-(2-ethoxy-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 25093242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).