methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate

C33H30F2N8O4 — CID 69256873

IUPACmethyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate
SMILESC=C(N=C(N)C(=C(N)N)N(Cc1ccc2cc(C(=O)OC)ccc2c1)C(=O)OC)n1nc(Cc2ccccc2F)c2ncc(F)cc21
InChIInChI=1S/C33H30F2N8O4/c1-18(43-27-15-24(34)16-39-28(27)26(41-43)14-22-6-4-5-7-25(22)35)40-31(38)29(30(36)37)42(33(45)47-3)17-19-8-9-21-13-23(32(44)46-2)11-10-20(21)12-19/h4-13,15-16H,1,14,17,36-37H2,2-3H3,(H2,38,40)
InChIKeyHIQSNLBSZYBERF-UHFFFAOYSA-N
MW640.65 g/mol
LogP4.38
Rot. Bonds9

About methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate

methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate (PubChem CID 69256873) has the molecular formula C33H30F2N8O4 and a molecular weight of 640.65 g/mol. Its IUPAC name is methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate
PubChem CID69256873
Molecular FormulaC33H30F2N8O4
Molecular Weight640.65 g/mol
Exact Mass640.24
IUPAC Namemethyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate
SMILESC=C(N=C(N)C(=C(N)N)N(Cc1ccc2cc(C(=O)OC)ccc2c1)C(=O)OC)n1nc(Cc2ccccc2F)c2ncc(F)cc21
InChIInChI=1S/C33H30F2N8O4/c1-18(43-27-15-24(34)16-39-28(27)26(41-43)14-22-6-4-5-7-25(22)35)40-31(38)29(30(36)37)42(33(45)47-3)17-19-8-9-21-13-23(32(44)46-2)11-10-20(21)12-19/h4-13,15-16H,1,14,17,36-37H2,2-3H3,(H2,38,40)
InChIKeyHIQSNLBSZYBERF-UHFFFAOYSA-N
XLogP4.38
TPSA176.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.65
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate (CID 69256873) is methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate is C=C(N=C(N)C(=C(N)N)N(Cc1ccc2cc(C(=O)OC)ccc2c1)C(=O)OC)n1nc(Cc2ccccc2F)c2ncc(F)cc21.
What is the InChIKey of methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate?
The InChIKey is HIQSNLBSZYBERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N8O4/c1-18(43-27-15-24(34)16-39-28(27)26(41-43)14-22-6-4-5-7-25(22)35)40-31(38)29(30(36)37)42(33(45)47-3)17-19-8-9-21-13-23(32(44)46-2)11-10-20(21)12-19/h4-13,15-16H,1,14,17,36-37H2,2-3H3,(H2,38,40).
What are the key properties of methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate?
methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate has a molecular weight of 640.65 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 69256873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).