3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile

C29H29F3N6O4S2 — CID 178124755

IUPAC3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile
SMILESCOC1=C=C(NCC#Cc2nn3c(NC4CCN(C5(C#N)COC5)CC4)cccc3c2SC(F)(F)F)C=CC(S(C)(=O)=O)=C1
InChIInChI=1S/C29H29F3N6O4S2/c1-41-22-15-21(8-9-23(16-22)44(2,39)40)34-12-4-5-24-27(43-29(30,31)32)25-6-3-7-26(38(25)36-24)35-20-10-13-37(14-11-20)28(17-33)18-42-19-28/h3,6-9,16,20,34-35H,10-14,18-19H2,1-2H3
InChIKeyMDLNPMQRLSKINK-UHFFFAOYSA-N
MW646.72 g/mol
LogP3.57
Rot. Bonds8

About 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile

3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile (PubChem CID 178124755) has the molecular formula C29H29F3N6O4S2 and a molecular weight of 646.72 g/mol. Its IUPAC name is 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile
PubChem CID178124755
Molecular FormulaC29H29F3N6O4S2
Molecular Weight646.72 g/mol
Exact Mass646.16
IUPAC Name3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile
SMILESCOC1=C=C(NCC#Cc2nn3c(NC4CCN(C5(C#N)COC5)CC4)cccc3c2SC(F)(F)F)C=CC(S(C)(=O)=O)=C1
InChIInChI=1S/C29H29F3N6O4S2/c1-41-22-15-21(8-9-23(16-22)44(2,39)40)34-12-4-5-24-27(43-29(30,31)32)25-6-3-7-26(38(25)36-24)35-20-10-13-37(14-11-20)28(17-33)18-42-19-28/h3,6-9,16,20,34-35H,10-14,18-19H2,1-2H3
InChIKeyMDLNPMQRLSKINK-UHFFFAOYSA-N
XLogP3.57
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile (CID 178124755) is 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile is COC1=C=C(NCC#Cc2nn3c(NC4CCN(C5(C#N)COC5)CC4)cccc3c2SC(F)(F)F)C=CC(S(C)(=O)=O)=C1.
What is the InChIKey of 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile?
The InChIKey is MDLNPMQRLSKINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4S2/c1-41-22-15-21(8-9-23(16-22)44(2,39)40)34-12-4-5-24-27(43-29(30,31)32)25-6-3-7-26(38(25)36-24)35-20-10-13-37(14-11-20)28(17-33)18-42-19-28/h3,6-9,16,20,34-35H,10-14,18-19H2,1-2H3.
What are the key properties of 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile?
3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile has a molecular weight of 646.72 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[3-[(3-methoxy-5-methylsulfonylcyclohepta-1,2,4,6-tetraen-1-yl)amino]prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]amino]piperidin-1-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 178124755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).