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

C23H23FN4O2 — CID 67474062

IUPACcis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
SMILESCCc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIInChI=1S/C23H23FN4O2/c1-3-20-26-13-19(15(2)27-20)30-14-23(16-7-5-4-6-8-16)11-18(23)22(29)28-21-10-9-17(24)12-25-21/h4-10,12-13,18H,3,11,14H2,1-2H3,(H,25,28,29)/t18-,23+/m0/s1
InChIKeyZMBWYBIRMVHXCT-FDDCHVKYSA-N
MW406.46 g/mol
LogP3.86
Rot. Bonds7

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

cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 67474062) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
PubChem CID67474062
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Namecis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
SMILESCCc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIInChI=1S/C23H23FN4O2/c1-3-20-26-13-19(15(2)27-20)30-14-23(16-7-5-4-6-8-16)11-18(23)22(29)28-21-10-9-17(24)12-25-21/h4-10,12-13,18H,3,11,14H2,1-2H3,(H,25,28,29)/t18-,23+/m0/s1
InChIKeyZMBWYBIRMVHXCT-FDDCHVKYSA-N
XLogP3.86
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.86
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-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide (CID 67474062) is cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide is CCc1ncc(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-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ZMBWYBIRMVHXCT-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-3-20-26-13-19(15(2)27-20)30-14-23(16-7-5-4-6-8-16)11-18(23)22(29)28-21-10-9-17(24)12-25-21/h4-10,12-13,18H,3,11,14H2,1-2H3,(H,25,28,29)/t18-,23+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.86, 7 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-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 67474062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).