cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide

C22H21FN4O2 — CID 56944044

IUPACcis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIInChI=1S/C22H21FN4O2/c1-14-19(12-24-15(2)26-14)29-13-22(16-6-4-3-5-7-16)10-18(22)21(28)27-20-9-8-17(23)11-25-20/h3-9,11-12,18H,10,13H2,1-2H3,(H,25,27,28)/t18-,22+/m0/s1
InChIKeyZGLVMUOFMYXASD-PGRDOPGGSA-N
MW392.43 g/mol
LogP3.60
Rot. Bonds6

About cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 56944044) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
PubChem CID56944044
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIInChI=1S/C22H21FN4O2/c1-14-19(12-24-15(2)26-14)29-13-22(16-6-4-3-5-7-16)10-18(22)21(28)27-20-9-8-17(23)11-25-20/h3-9,11-12,18H,10,13H2,1-2H3,(H,25,27,28)/t18-,22+/m0/s1
InChIKeyZGLVMUOFMYXASD-PGRDOPGGSA-N
XLogP3.60
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide (CID 56944044) is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide is Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1.
What is the InChIKey of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ZGLVMUOFMYXASD-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-14-19(12-24-15(2)26-14)29-13-22(16-6-4-3-5-7-16)10-18(22)21(28)27-20-9-8-17(23)11-25-20/h3-9,11-12,18H,10,13H2,1-2H3,(H,25,27,28)/t18-,22+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 56944044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).