cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide

C22H20F2N4O2 — CID 67282857

IUPACcis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cc(F)cc(F)n2)c(C)n1
InChIInChI=1S/C22H20F2N4O2/c1-13-18(11-25-14(2)26-13)30-12-22(15-6-4-3-5-7-15)10-17(22)21(29)28-20-9-16(23)8-19(24)27-20/h3-9,11,17H,10,12H2,1-2H3,(H,27,28,29)/t17-,22+/m0/s1
InChIKeyKCTFXQIRARCOPB-HTAPYJJXSA-N
MW410.42 g/mol
LogP3.74
Rot. Bonds6

About cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 67282857) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID67282857
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Namecis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cc(F)cc(F)n2)c(C)n1
InChIInChI=1S/C22H20F2N4O2/c1-13-18(11-25-14(2)26-13)30-12-22(15-6-4-3-5-7-15)10-17(22)21(29)28-20-9-16(23)8-19(24)27-20/h3-9,11,17H,10,12H2,1-2H3,(H,27,28,29)/t17-,22+/m0/s1
InChIKeyKCTFXQIRARCOPB-HTAPYJJXSA-N
XLogP3.74
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide (CID 67282857) is cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide is Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cc(F)cc(F)n2)c(C)n1.
What is the InChIKey of cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is KCTFXQIRARCOPB-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-13-18(11-25-14(2)26-13)30-12-22(15-6-4-3-5-7-15)10-17(22)21(29)28-20-9-16(23)8-19(24)27-20/h3-9,11,17H,10,12H2,1-2H3,(H,27,28,29)/t17-,22+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 67282857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).