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

C24H23N5O2 — CID 56944337

IUPACcis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C24H23N5O2/c1-3-20-21(14-26-16(2)28-20)31-15-24(18-7-5-4-6-8-18)11-19(24)23(30)29-22-10-9-17(12-25)13-27-22/h4-10,13-14,19H,3,11,15H2,1-2H3,(H,27,29,30)/t19-,24+/m0/s1
InChIKeyWTPOPKWPGATTAB-YADARESESA-N
MW413.48 g/mol
LogP3.59
Rot. Bonds7

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

cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 56944337) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID56944337
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Namecis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C24H23N5O2/c1-3-20-21(14-26-16(2)28-20)31-15-24(18-7-5-4-6-8-18)11-19(24)23(30)29-22-10-9-17(12-25)13-27-22/h4-10,13-14,19H,3,11,15H2,1-2H3,(H,27,29,30)/t19-,24+/m0/s1
InChIKeyWTPOPKWPGATTAB-YADARESESA-N
XLogP3.59
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.59
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-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide (CID 56944337) is cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide is CCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1.
What is the InChIKey of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is WTPOPKWPGATTAB-YADARESESA-N. The full InChI is InChI=1S/C24H23N5O2/c1-3-20-21(14-26-16(2)28-20)31-15-24(18-7-5-4-6-8-18)11-19(24)23(30)29-22-10-9-17(12-25)13-27-22/h4-10,13-14,19H,3,11,15H2,1-2H3,(H,27,29,30)/t19-,24+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 3.59, 7 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-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 56944337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).