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

C22H22F2N4O2 — CID 57388409

IUPACcis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCCn1cc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIInChI=1S/C22H22F2N4O2/c1-3-28-12-19(14(2)27-28)30-13-22(15-5-4-6-16(23)9-15)10-18(22)21(29)26-20-8-7-17(24)11-25-20/h4-9,11-12,18H,3,10,13H2,1-2H3,(H,25,26,29)/t18-,22+/m0/s1
InChIKeyWRYPMAKJBOFNMV-PGRDOPGGSA-N
MW412.44 g/mol
LogP3.86
Rot. Bonds7

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

cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 57388409) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
PubChem CID57388409
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Namecis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCCn1cc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIInChI=1S/C22H22F2N4O2/c1-3-28-12-19(14(2)27-28)30-13-22(15-5-4-6-16(23)9-15)10-18(22)21(29)26-20-8-7-17(24)11-25-20/h4-9,11-12,18H,3,10,13H2,1-2H3,(H,25,26,29)/t18-,22+/m0/s1
InChIKeyWRYPMAKJBOFNMV-PGRDOPGGSA-N
XLogP3.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
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-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide (CID 57388409) is cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide is CCn1cc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1.
What is the InChIKey of cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is WRYPMAKJBOFNMV-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-3-28-12-19(14(2)27-28)30-13-22(15-5-4-6-16(23)9-15)10-18(22)21(29)26-20-8-7-17(24)11-25-20/h4-9,11-12,18H,3,10,13H2,1-2H3,(H,25,26,29)/t18-,22+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 412.44 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-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 57388409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).