N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide

C19H17F3N2O3 — CID 172879007

IUPACN-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide
SMILESCCOc1ccc([C@H](NC(=O)C2C3Oc4ccc(F)cc4C32)C(F)F)cn1
InChIInChI=1S/C19H17F3N2O3/c1-2-26-13-6-3-9(8-23-13)16(18(21)22)24-19(25)15-14-11-7-10(20)4-5-12(11)27-17(14)15/h3-8,14-18H,2H2,1H3,(H,24,25)/t14?,15?,16-,17?/m0/s1
InChIKeyGLKZABLRJJBKDY-PYCMUAIMSA-N
MW378.35 g/mol
LogP3.22
Rot. Bonds6

About N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide

N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide (PubChem CID 172879007) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide
PubChem CID172879007
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC NameN-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide
SMILESCCOc1ccc([C@H](NC(=O)C2C3Oc4ccc(F)cc4C32)C(F)F)cn1
InChIInChI=1S/C19H17F3N2O3/c1-2-26-13-6-3-9(8-23-13)16(18(21)22)24-19(25)15-14-11-7-10(20)4-5-12(11)27-17(14)15/h3-8,14-18H,2H2,1H3,(H,24,25)/t14?,15?,16-,17?/m0/s1
InChIKeyGLKZABLRJJBKDY-PYCMUAIMSA-N
XLogP3.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide?
The IUPAC name of N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide (CID 172879007) is N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide is CCOc1ccc([C@H](NC(=O)C2C3Oc4ccc(F)cc4C32)C(F)F)cn1.
What is the InChIKey of N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide?
The InChIKey is GLKZABLRJJBKDY-PYCMUAIMSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-2-26-13-6-3-9(8-23-13)16(18(21)22)24-19(25)15-14-11-7-10(20)4-5-12(11)27-17(14)15/h3-8,14-18H,2H2,1H3,(H,24,25)/t14?,15?,16-,17?/m0/s1.
What are the key properties of N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide?
N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide has a molecular weight of 378.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-ethoxy-3-pyridinyl)-2,2-difluoroethyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide is sourced from PubChem (CID 172879007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).