[[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate

C49H49F4N6O15P — CID 135304798

IUPAC[[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCOC(=O)N(C(=O)c2cc(-c3ccn4nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc4c3)cnc2C)C(C)c2cc(OC(F)(F)F)ccc2F)ccc1OP(=O)(O)OCc1ccccc1
InChIInChI=1S/C49H49F4N6O15P/c1-28-35(21-33(25-54-28)31-19-20-57-40(23-31)55-43(56-57)59(45(63)72-47(3,4)5)46(64)73-48(6,7)8)41(60)58(29(2)36-24-34(16-17-37(36)50)71-49(51,52)53)44(62)69-27-68-42(61)32-15-18-38(39(22-32)67-9)74-75(65,66)70-26-30-13-11-10-12-14-30/h10-25,29H,26-27H2,1-9H3,(H,65,66)
InChIKeyPVNURDHMXYDQRG-UHFFFAOYSA-N
MW1068.92 g/mol
LogP10.67
Rot. Bonds15

About [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate

[[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate (PubChem CID 135304798) has the molecular formula C49H49F4N6O15P and a molecular weight of 1068.92 g/mol. Its IUPAC name is [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate.

Molecular Properties

Compound Name[[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate
PubChem CID135304798
Molecular FormulaC49H49F4N6O15P
Molecular Weight1068.92 g/mol
Exact Mass1068.29
IUPAC Name[[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCOC(=O)N(C(=O)c2cc(-c3ccn4nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc4c3)cnc2C)C(C)c2cc(OC(F)(F)F)ccc2F)ccc1OP(=O)(O)OCc1ccccc1
InChIInChI=1S/C49H49F4N6O15P/c1-28-35(21-33(25-54-28)31-19-20-57-40(23-31)55-43(56-57)59(45(63)72-47(3,4)5)46(64)73-48(6,7)8)41(60)58(29(2)36-24-34(16-17-37(36)50)71-49(51,52)53)44(62)69-27-68-42(61)32-15-18-38(39(22-32)67-9)74-75(65,66)70-26-30-13-11-10-12-14-30/h10-25,29H,26-27H2,1-9H3,(H,65,66)
InChIKeyPVNURDHMXYDQRG-UHFFFAOYSA-N
XLogP10.67
TPSA246.05 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.92
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate?
The IUPAC name of [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate (CID 135304798) is [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate.
What is the SMILES notation for [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate?
The canonical SMILES for [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate is COc1cc(C(=O)OCOC(=O)N(C(=O)c2cc(-c3ccn4nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc4c3)cnc2C)C(C)c2cc(OC(F)(F)F)ccc2F)ccc1OP(=O)(O)OCc1ccccc1.
What is the InChIKey of [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate?
The InChIKey is PVNURDHMXYDQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49F4N6O15P/c1-28-35(21-33(25-54-28)31-19-20-57-40(23-31)55-43(56-57)59(45(63)72-47(3,4)5)46(64)73-48(6,7)8)41(60)58(29(2)36-24-34(16-17-37(36)50)71-49(51,52)53)44(62)69-27-68-42(61)32-15-18-38(39(22-32)67-9)74-75(65,66)70-26-30-13-11-10-12-14-30/h10-25,29H,26-27H2,1-9H3,(H,65,66).
What are the key properties of [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate?
[[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate has a molecular weight of 1068.92 g/mol, XLogP of 10.67, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate is sourced from PubChem (CID 135304798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).