tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate

C30H32F3N5O3 — CID 170418953

IUPACtert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCc1[nH]nc2c1C(c1cc(C#CC34CC(NC(=O)OC(C)(C)C)(C3)C4)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIInChI=1S/C30H32F3N5O3/c1-16(2)29(21(12-34)23(35)40-24-22(29)17(3)37-38-24)19-9-18(10-20(11-19)30(31,32)33)7-8-27-13-28(14-27,15-27)36-25(39)41-26(4,5)6/h9-11,16H,13-15,35H2,1-6H3,(H,36,39)(H,37,38)
InChIKeyDYURVMPXBPLWEB-UHFFFAOYSA-N
MW567.61 g/mol
LogP5.56
Rot. Bonds3

About tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 170418953) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID170418953
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC Nametert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCc1[nH]nc2c1C(c1cc(C#CC34CC(NC(=O)OC(C)(C)C)(C3)C4)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIInChI=1S/C30H32F3N5O3/c1-16(2)29(21(12-34)23(35)40-24-22(29)17(3)37-38-24)19-9-18(10-20(11-19)30(31,32)33)7-8-27-13-28(14-27,15-27)36-25(39)41-26(4,5)6/h9-11,16H,13-15,35H2,1-6H3,(H,36,39)(H,37,38)
InChIKeyDYURVMPXBPLWEB-UHFFFAOYSA-N
XLogP5.56
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 170418953) is tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate is Cc1[nH]nc2c1C(c1cc(C#CC34CC(NC(=O)OC(C)(C)C)(C3)C4)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2.
What is the InChIKey of tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is DYURVMPXBPLWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-16(2)29(21(12-34)23(35)40-24-22(29)17(3)37-38-24)19-9-18(10-20(11-19)30(31,32)33)7-8-27-13-28(14-27,15-27)36-25(39)41-26(4,5)6/h9-11,16H,13-15,35H2,1-6H3,(H,36,39)(H,37,38).
What are the key properties of tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 567.61 g/mol, XLogP of 5.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 170418953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).