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

C23H22F2N4O3 — CID 56943752

IUPACcis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccc(F)cn2)cc1F
InChIInChI=1S/C23H22F2N4O3/c1-13-20(11-26-14(2)28-13)32-12-23(15-4-6-19(31-3)18(25)8-15)9-17(23)22(30)29-21-7-5-16(24)10-27-21/h4-8,10-11,17H,9,12H2,1-3H3,(H,27,29,30)/t17-,23+/m0/s1
InChIKeyPKCHWHMQABQDIP-GAJHUEQPSA-N
MW440.45 g/mol
LogP3.75
Rot. Bonds7

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

cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 56943752) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
PubChem CID56943752
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccc(F)cn2)cc1F
InChIInChI=1S/C23H22F2N4O3/c1-13-20(11-26-14(2)28-13)32-12-23(15-4-6-19(31-3)18(25)8-15)9-17(23)22(30)29-21-7-5-16(24)10-27-21/h4-8,10-11,17H,9,12H2,1-3H3,(H,27,29,30)/t17-,23+/m0/s1
InChIKeyPKCHWHMQABQDIP-GAJHUEQPSA-N
XLogP3.75
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide (CID 56943752) is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide is COc1ccc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccc(F)cn2)cc1F.
What is the InChIKey of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is PKCHWHMQABQDIP-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-13-20(11-26-14(2)28-13)32-12-23(15-4-6-19(31-3)18(25)8-15)9-17(23)22(30)29-21-7-5-16(24)10-27-21/h4-8,10-11,17H,9,12H2,1-3H3,(H,27,29,30)/t17-,23+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-4-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 56943752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).