N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide

C21H23FN6O3 — CID 136764050

IUPACN-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N[C@H](Cc2cc(=O)[nH]c(N3CCOCC3)n2)c2ccc(F)cc2)n1
InChIInChI=1S/C21H23FN6O3/c1-27-7-6-17(26-27)20(30)24-18(14-2-4-15(22)5-3-14)12-16-13-19(29)25-21(23-16)28-8-10-31-11-9-28/h2-7,13,18H,8-12H2,1H3,(H,24,30)(H,23,25,29)/t18-/m1/s1
InChIKeyMLFYLWOTTJPOFH-GOSISDBHSA-N
MW426.45 g/mol
LogP1.19
Rot. Bonds6

About N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide

N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide (PubChem CID 136764050) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide
PubChem CID136764050
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC NameN-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N[C@H](Cc2cc(=O)[nH]c(N3CCOCC3)n2)c2ccc(F)cc2)n1
InChIInChI=1S/C21H23FN6O3/c1-27-7-6-17(26-27)20(30)24-18(14-2-4-15(22)5-3-14)12-16-13-19(29)25-21(23-16)28-8-10-31-11-9-28/h2-7,13,18H,8-12H2,1H3,(H,24,30)(H,23,25,29)/t18-/m1/s1
InChIKeyMLFYLWOTTJPOFH-GOSISDBHSA-N
XLogP1.19
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide (CID 136764050) is N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)N[C@H](Cc2cc(=O)[nH]c(N3CCOCC3)n2)c2ccc(F)cc2)n1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is MLFYLWOTTJPOFH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-27-7-6-17(26-27)20(30)24-18(14-2-4-15(22)5-3-14)12-16-13-19(29)25-21(23-16)28-8-10-31-11-9-28/h2-7,13,18H,8-12H2,1H3,(H,24,30)(H,23,25,29)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide?
N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 136764050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).