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

C23H23FN4O3 — CID 56944522

IUPACcis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C23H23FN4O3/c1-15-25-12-20(19(27-15)13-30-2)31-14-23(16-6-4-3-5-7-16)10-18(23)22(29)28-21-9-8-17(24)11-26-21/h3-9,11-12,18H,10,13-14H2,1-2H3,(H,26,28,29)/t18-,23+/m0/s1
InChIKeyJCTVNMWALGTXGT-FDDCHVKYSA-N
MW422.46 g/mol
LogP3.44
Rot. Bonds8

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

cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 56944522) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID56944522
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Namecis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C23H23FN4O3/c1-15-25-12-20(19(27-15)13-30-2)31-14-23(16-6-4-3-5-7-16)10-18(23)22(29)28-21-9-8-17(24)11-26-21/h3-9,11-12,18H,10,13-14H2,1-2H3,(H,26,28,29)/t18-,23+/m0/s1
InChIKeyJCTVNMWALGTXGT-FDDCHVKYSA-N
XLogP3.44
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide (CID 56944522) is cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide is COCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(F)cn1.
What is the InChIKey of cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is JCTVNMWALGTXGT-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-15-25-12-20(19(27-15)13-30-2)31-14-23(16-6-4-3-5-7-16)10-18(23)22(29)28-21-9-8-17(24)11-26-21/h3-9,11-12,18H,10,13-14H2,1-2H3,(H,26,28,29)/t18-,23+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(5-fluoro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 56944522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).