N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide

C23H26FN5O2 — CID 45187802

IUPACN-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)NC3CCOC(C)(C)C3)c2C)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H26FN5O2/c1-14-12-25-22(28-20(14)16-5-7-17(24)8-6-16)29-15(2)19(13-26-29)21(30)27-18-9-10-31-23(3,4)11-18/h5-8,12-13,18H,9-11H2,1-4H3,(H,27,30)
InChIKeySMYYNKIPSJNSHQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.77
Rot. Bonds4

About N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide

N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide (PubChem CID 45187802) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
PubChem CID45187802
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC NameN-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)NC3CCOC(C)(C)C3)c2C)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H26FN5O2/c1-14-12-25-22(28-20(14)16-5-7-17(24)8-6-16)29-15(2)19(13-26-29)21(30)27-18-9-10-31-23(3,4)11-18/h5-8,12-13,18H,9-11H2,1-4H3,(H,27,30)
InChIKeySMYYNKIPSJNSHQ-UHFFFAOYSA-N
XLogP3.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide (CID 45187802) is N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide is Cc1cnc(-n2ncc(C(=O)NC3CCOC(C)(C)C3)c2C)nc1-c1ccc(F)cc1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
The InChIKey is SMYYNKIPSJNSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-14-12-25-22(28-20(14)16-5-7-17(24)8-6-16)29-15(2)19(13-26-29)21(30)27-18-9-10-31-23(3,4)11-18/h5-8,12-13,18H,9-11H2,1-4H3,(H,27,30).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 45187802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).