3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid

C27H28F3N5O3S — CID 178125337

IUPAC3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CC[C@@H]4CC[C@H]3N4C)nccn2c1SC(F)(F)F
InChIInChI=1S/C27H28F3N5O3S/c1-34-18-6-9-19(21(34)10-7-18)33-24-22-14-16(25(39-27(28,29)30)35(22)13-12-32-24)4-3-11-31-20-8-5-17(26(36)37)15-23(20)38-2/h5,8,12-15,18-19,21,31H,6-7,9-11H2,1-2H3,(H,32,33)(H,36,37)/t18-,19-,21-/m1/s1
InChIKeyJGMQXTHKIQPVEK-SFHLNBCPSA-N
MW559.61 g/mol
LogP5.15
Rot. Bonds7

About 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid

3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid (PubChem CID 178125337) has the molecular formula C27H28F3N5O3S and a molecular weight of 559.61 g/mol. Its IUPAC name is 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid
PubChem CID178125337
Molecular FormulaC27H28F3N5O3S
Molecular Weight559.61 g/mol
Exact Mass559.19
IUPAC Name3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CC[C@@H]4CC[C@H]3N4C)nccn2c1SC(F)(F)F
InChIInChI=1S/C27H28F3N5O3S/c1-34-18-6-9-19(21(34)10-7-18)33-24-22-14-16(25(39-27(28,29)30)35(22)13-12-32-24)4-3-11-31-20-8-5-17(26(36)37)15-23(20)38-2/h5,8,12-15,18-19,21,31H,6-7,9-11H2,1-2H3,(H,32,33)(H,36,37)/t18-,19-,21-/m1/s1
InChIKeyJGMQXTHKIQPVEK-SFHLNBCPSA-N
XLogP5.15
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid (CID 178125337) is 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid is COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CC[C@@H]4CC[C@H]3N4C)nccn2c1SC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid?
The InChIKey is JGMQXTHKIQPVEK-SFHLNBCPSA-N. The full InChI is InChI=1S/C27H28F3N5O3S/c1-34-18-6-9-19(21(34)10-7-18)33-24-22-14-16(25(39-27(28,29)30)35(22)13-12-32-24)4-3-11-31-20-8-5-17(26(36)37)15-23(20)38-2/h5,8,12-15,18-19,21,31H,6-7,9-11H2,1-2H3,(H,32,33)(H,36,37)/t18-,19-,21-/m1/s1.
What are the key properties of 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid?
3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid has a molecular weight of 559.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid is sourced from PubChem (CID 178125337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).