2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine

C27H31F3N5O3PS — CID 176992367

IUPAC2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine
SMILESCOc1nc(P(C)(C)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)ccc3n2c1SC(F)(F)CO3
InChIInChI=1S/C27H31F3N5O3PS/c1-34-13-11-19(18(28)15-34)32-20-8-10-24-35-22(20)14-17(26(35)40-27(29,30)16-38-24)6-5-12-31-21-7-9-23(39(3,4)36)33-25(21)37-2/h7-10,14,18-19,31-32H,11-13,15-16H2,1-4H3/t18-,19+/m0/s1
InChIKeyQGJVHTQQMRSDDG-RBUKOAKNSA-N
MW593.61 g/mol
LogP4.59
Rot. Bonds6

About 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine

2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine (PubChem CID 176992367) has the molecular formula C27H31F3N5O3PS and a molecular weight of 593.61 g/mol. Its IUPAC name is 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine.

Molecular Properties

Compound Name2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine
PubChem CID176992367
Molecular FormulaC27H31F3N5O3PS
Molecular Weight593.61 g/mol
Exact Mass593.18
IUPAC Name2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine
SMILESCOc1nc(P(C)(C)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)ccc3n2c1SC(F)(F)CO3
InChIInChI=1S/C27H31F3N5O3PS/c1-34-13-11-19(18(28)15-34)32-20-8-10-24-35-22(20)14-17(26(35)40-27(29,30)16-38-24)6-5-12-31-21-7-9-23(39(3,4)36)33-25(21)37-2/h7-10,14,18-19,31-32H,11-13,15-16H2,1-4H3/t18-,19+/m0/s1
InChIKeyQGJVHTQQMRSDDG-RBUKOAKNSA-N
XLogP4.59
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine 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 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine?
The IUPAC name of 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine (CID 176992367) is 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine.
What is the SMILES notation for 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine?
The canonical SMILES for 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine is COc1nc(P(C)(C)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)ccc3n2c1SC(F)(F)CO3.
What is the InChIKey of 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine?
The InChIKey is QGJVHTQQMRSDDG-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H31F3N5O3PS/c1-34-13-11-19(18(28)15-34)32-20-8-10-24-35-22(20)14-17(26(35)40-27(29,30)16-38-24)6-5-12-31-21-7-9-23(39(3,4)36)33-25(21)37-2/h7-10,14,18-19,31-32H,11-13,15-16H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine?
2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine has a molecular weight of 593.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)amino]prop-1-ynyl]-11,11-difluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-5-amine is sourced from PubChem (CID 176992367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).