3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine

C29H35F3N6S — CID 171531408

IUPAC3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine
SMILESC=C(NCC)c1ccc(NCC#Cc2nn3c(NC4CCN(C)CC4F)cccc3c2SC(F)F)c(CC)c1
InChIInChI=1S/C29H35F3N6S/c1-5-20-17-21(19(3)33-6-2)12-13-23(20)34-15-8-9-25-28(39-29(31)32)26-10-7-11-27(38(26)36-25)35-24-14-16-37(4)18-22(24)30/h7,10-13,17,22,24,29,33-35H,3,5-6,14-16,18H2,1-2,4H3
InChIKeyDQEIJVLOLYBPFV-UHFFFAOYSA-N
MW556.70 g/mol
LogP5.71
Rot. Bonds10

About 3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine

3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine (PubChem CID 171531408) has the molecular formula C29H35F3N6S and a molecular weight of 556.70 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine
PubChem CID171531408
Molecular FormulaC29H35F3N6S
Molecular Weight556.70 g/mol
Exact Mass556.26
IUPAC Name3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine
SMILESC=C(NCC)c1ccc(NCC#Cc2nn3c(NC4CCN(C)CC4F)cccc3c2SC(F)F)c(CC)c1
InChIInChI=1S/C29H35F3N6S/c1-5-20-17-21(19(3)33-6-2)12-13-23(20)34-15-8-9-25-28(39-29(31)32)26-10-7-11-27(38(26)36-25)35-24-14-16-37(4)18-22(24)30/h7,10-13,17,22,24,29,33-35H,3,5-6,14-16,18H2,1-2,4H3
InChIKeyDQEIJVLOLYBPFV-UHFFFAOYSA-N
XLogP5.71
TPSA56.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine?
The IUPAC name of 3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine (CID 171531408) is 3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine?
The canonical SMILES for 3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine is C=C(NCC)c1ccc(NCC#Cc2nn3c(NC4CCN(C)CC4F)cccc3c2SC(F)F)c(CC)c1.
What is the InChIKey of 3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine?
The InChIKey is DQEIJVLOLYBPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6S/c1-5-20-17-21(19(3)33-6-2)12-13-23(20)34-15-8-9-25-28(39-29(31)32)26-10-7-11-27(38(26)36-25)35-24-14-16-37(4)18-22(24)30/h7,10-13,17,22,24,29,33-35H,3,5-6,14-16,18H2,1-2,4H3.
What are the key properties of 3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine?
3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine has a molecular weight of 556.70 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-2-[3-[2-ethyl-4-[1-(ethylamino)ethenyl]anilino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridin-7-amine is sourced from PubChem (CID 171531408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).