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

C23H22F2N4O3 — CID 56944620

IUPACcis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
SMILESCOCc1nc(C)ncc1OC[C@@]1(c2cccc(F)c2)C[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C23H22F2N4O3/c1-14-26-11-20(19(28-14)12-31-2)32-13-23(15-4-3-5-16(24)8-15)9-18(23)22(30)29-21-7-6-17(25)10-27-21/h3-8,10-11,18H,9,12-13H2,1-2H3,(H,27,29,30)/t18-,23+/m0/s1
InChIKeyWRPGNWQVJUWOTB-FDDCHVKYSA-N
MW440.45 g/mol
LogP3.58
Rot. Bonds8

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

cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide (PubChem CID 56944620) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
PubChem CID56944620
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Namecis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
SMILESCOCc1nc(C)ncc1OC[C@@]1(c2cccc(F)c2)C[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C23H22F2N4O3/c1-14-26-11-20(19(28-14)12-31-2)32-13-23(15-4-3-5-16(24)8-15)9-18(23)22(30)29-21-7-6-17(25)10-27-21/h3-8,10-11,18H,9,12-13H2,1-2H3,(H,27,29,30)/t18-,23+/m0/s1
InChIKeyWRPGNWQVJUWOTB-FDDCHVKYSA-N
XLogP3.58
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.58
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-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide (CID 56944620) is cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide is COCc1nc(C)ncc1OC[C@@]1(c2cccc(F)c2)C[C@H]1C(=O)Nc1ccc(F)cn1.
What is the InChIKey of cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
The InChIKey is WRPGNWQVJUWOTB-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-14-26-11-20(19(28-14)12-31-2)32-13-23(15-4-3-5-16(24)8-15)9-18(23)22(30)29-21-7-6-17(25)10-27-21/h3-8,10-11,18H,9,12-13H2,1-2H3,(H,27,29,30)/t18-,23+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 56944620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).