phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate

C33H35FN9O6P — CID 156685369

IUPACphosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate
SMILESCc1nc(F)ccc1C(c1cn(C23CC(C2)C3)nn1)N(C(=O)OCOP(=O)(O)O)c1cc(C#N)c2ncc(C#N)c(N[C@H](C)C(C)(C)C)c2c1
InChIInChI=1S/C33H35FN9O6P/c1-18-24(6-7-27(34)38-18)30(26-16-42(41-40-26)33-10-20(11-33)12-33)43(31(44)48-17-49-50(45,46)47)23-8-21(13-35)28-25(9-23)29(22(14-36)15-37-28)39-19(2)32(3,4)5/h6-9,15-16,19-20,30H,10-12,17H2,1-5H3,(H,37,39)(H2,45,46,47)/t19-,20?,30?,33?/m1/s1
InChIKeyXDECPHKUNOPBSH-FBWNGFIGSA-N
MW703.67 g/mol
LogP5.57
Rot. Bonds10

About phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate

phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate (PubChem CID 156685369) has the molecular formula C33H35FN9O6P and a molecular weight of 703.67 g/mol. Its IUPAC name is phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate.

Molecular Properties

Compound Namephosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate
PubChem CID156685369
Molecular FormulaC33H35FN9O6P
Molecular Weight703.67 g/mol
Exact Mass703.24
IUPAC Namephosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate
SMILESCc1nc(F)ccc1C(c1cn(C23CC(C2)C3)nn1)N(C(=O)OCOP(=O)(O)O)c1cc(C#N)c2ncc(C#N)c(N[C@H](C)C(C)(C)C)c2c1
InChIInChI=1S/C33H35FN9O6P/c1-18-24(6-7-27(34)38-18)30(26-16-42(41-40-26)33-10-20(11-33)12-33)43(31(44)48-17-49-50(45,46)47)23-8-21(13-35)28-25(9-23)29(22(14-36)15-37-28)39-19(2)32(3,4)5/h6-9,15-16,19-20,30H,10-12,17H2,1-5H3,(H,37,39)(H2,45,46,47)/t19-,20?,30?,33?/m1/s1
InChIKeyXDECPHKUNOPBSH-FBWNGFIGSA-N
XLogP5.57
TPSA212.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.67
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate?
The IUPAC name of phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate (CID 156685369) is phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate.
What is the SMILES notation for phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate?
The canonical SMILES for phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate is Cc1nc(F)ccc1C(c1cn(C23CC(C2)C3)nn1)N(C(=O)OCOP(=O)(O)O)c1cc(C#N)c2ncc(C#N)c(N[C@H](C)C(C)(C)C)c2c1.
What is the InChIKey of phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate?
The InChIKey is XDECPHKUNOPBSH-FBWNGFIGSA-N. The full InChI is InChI=1S/C33H35FN9O6P/c1-18-24(6-7-27(34)38-18)30(26-16-42(41-40-26)33-10-20(11-33)12-33)43(31(44)48-17-49-50(45,46)47)23-8-21(13-35)28-25(9-23)29(22(14-36)15-37-28)39-19(2)32(3,4)5/h6-9,15-16,19-20,30H,10-12,17H2,1-5H3,(H,37,39)(H2,45,46,47)/t19-,20?,30?,33?/m1/s1.
What are the key properties of phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate?
phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate has a molecular weight of 703.67 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[3,8-dicyano-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]quinolin-6-yl]carbamate is sourced from PubChem (CID 156685369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).