N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide

C22H18F3N5O3S — CID 90413524

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3ccc(OCc4nccs4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C22H18F3N5O3S/c23-15-3-1-11(7-13(15)22(20(24)25)14-8-17(14)33-21(26)30-22)29-19(31)16-4-2-12(9-28-16)32-10-18-27-5-6-34-18/h1-7,9,14,17,20H,8,10H2,(H2,26,30)(H,29,31)/t14-,17+,22+/m0/s1
InChIKeyFCDRQLUQQGNTSM-WTBBCNCBSA-N
MW489.48 g/mol
LogP3.70
Rot. Bonds7

About N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide (PubChem CID 90413524) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide
PubChem CID90413524
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3ccc(OCc4nccs4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C22H18F3N5O3S/c23-15-3-1-11(7-13(15)22(20(24)25)14-8-17(14)33-21(26)30-22)29-19(31)16-4-2-12(9-28-16)32-10-18-27-5-6-34-18/h1-7,9,14,17,20H,8,10H2,(H2,26,30)(H,29,31)/t14-,17+,22+/m0/s1
InChIKeyFCDRQLUQQGNTSM-WTBBCNCBSA-N
XLogP3.70
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide (CID 90413524) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide is NC1=N[C@@](c2cc(NC(=O)c3ccc(OCc4nccs4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide?
The InChIKey is FCDRQLUQQGNTSM-WTBBCNCBSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c23-15-3-1-11(7-13(15)22(20(24)25)14-8-17(14)33-21(26)30-22)29-19(31)16-4-2-12(9-28-16)32-10-18-27-5-6-34-18/h1-7,9,14,17,20H,8,10H2,(H2,26,30)(H,29,31)/t14-,17+,22+/m0/s1.
What are the key properties of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide?
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide has a molecular weight of 489.48 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 90413524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).