cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C23H23F2N5O3 — CID 56943654

IUPACcis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCOc1cc(F)cc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ncc(F)c(C)n2)c1
InChIInChI=1S/C23H23F2N5O3/c1-12-19(25)9-27-22(29-12)30-21(31)18-8-23(18,15-5-16(24)7-17(6-15)32-4)11-33-20-10-26-14(3)28-13(20)2/h5-7,9-10,18H,8,11H2,1-4H3,(H,27,29,30,31)/t18-,23+/m0/s1
InChIKeyMNVNRNQJYVHXHV-FDDCHVKYSA-N
MW455.47 g/mol
LogP3.45
Rot. Bonds7

About cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 56943654) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID56943654
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCOc1cc(F)cc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ncc(F)c(C)n2)c1
InChIInChI=1S/C23H23F2N5O3/c1-12-19(25)9-27-22(29-12)30-21(31)18-8-23(18,15-5-16(24)7-17(6-15)32-4)11-33-20-10-26-14(3)28-13(20)2/h5-7,9-10,18H,8,11H2,1-4H3,(H,27,29,30,31)/t18-,23+/m0/s1
InChIKeyMNVNRNQJYVHXHV-FDDCHVKYSA-N
XLogP3.45
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 56943654) is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is COc1cc(F)cc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ncc(F)c(C)n2)c1.
What is the InChIKey of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is MNVNRNQJYVHXHV-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-12-19(25)9-27-22(29-12)30-21(31)18-8-23(18,15-5-16(24)7-17(6-15)32-4)11-33-20-10-26-14(3)28-13(20)2/h5-7,9-10,18H,8,11H2,1-4H3,(H,27,29,30,31)/t18-,23+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 56943654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).