[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate

C26H27F2N5O2S — CID 177235170

IUPAC[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate
SMILESCN/N=C(\C#CC1CC1)SNc1cnc(C#CC2(C)CCCO2)cc1-c1cc(C(F)F)ncc1OC
InChIInChI=1S/C26H27F2N5O2S/c1-26(10-4-12-35-26)11-9-18-13-19(20-14-21(25(27)28)31-16-23(20)34-3)22(15-30-18)33-36-24(32-29-2)8-7-17-5-6-17/h13-17,25,29,33H,4-6,10,12H2,1-3H3/b32-24+
InChIKeyNUZSODMIYMZBGM-FEZSWGLMSA-N
MW511.60 g/mol
LogP5.02
Rot. Bonds6

About [[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate

[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate (PubChem CID 177235170) has the molecular formula C26H27F2N5O2S and a molecular weight of 511.60 g/mol. Its IUPAC name is [[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate.

Molecular Properties

Compound Name[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate
PubChem CID177235170
Molecular FormulaC26H27F2N5O2S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC Name[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate
SMILESCN/N=C(\C#CC1CC1)SNc1cnc(C#CC2(C)CCCO2)cc1-c1cc(C(F)F)ncc1OC
InChIInChI=1S/C26H27F2N5O2S/c1-26(10-4-12-35-26)11-9-18-13-19(20-14-21(25(27)28)31-16-23(20)34-3)22(15-30-18)33-36-24(32-29-2)8-7-17-5-6-17/h13-17,25,29,33H,4-6,10,12H2,1-3H3/b32-24+
InChIKeyNUZSODMIYMZBGM-FEZSWGLMSA-N
XLogP5.02
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate?
The IUPAC name of [[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate (CID 177235170) is [[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate.
What is the SMILES notation for [[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate?
The canonical SMILES for [[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate is CN/N=C(\C#CC1CC1)SNc1cnc(C#CC2(C)CCCO2)cc1-c1cc(C(F)F)ncc1OC.
What is the InChIKey of [[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate?
The InChIKey is NUZSODMIYMZBGM-FEZSWGLMSA-N. The full InChI is InChI=1S/C26H27F2N5O2S/c1-26(10-4-12-35-26)11-9-18-13-19(20-14-21(25(27)28)31-16-23(20)34-3)22(15-30-18)33-36-24(32-29-2)8-7-17-5-6-17/h13-17,25,29,33H,4-6,10,12H2,1-3H3/b32-24+.
What are the key properties of [[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate?
[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate has a molecular weight of 511.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]-3-pyridinyl]amino] (1E)-3-cyclopropyl-N-(methylamino)prop-2-ynimidothioate is sourced from PubChem (CID 177235170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).