N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide

C27H29F5N8O4 — CID 167272587

IUPACN-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide
SMILESC=N/C(=C\C(=C/C)Oc1cnc2nc(Nc3cc(C(F)(F)C(F)(F)F)n(C4CCOC4)n3)n(C)c2c1OC)NC(=O)C1CC1
InChIInChI=1S/C27H29F5N8O4/c1-5-16(10-19(33-2)35-24(41)14-6-7-14)44-17-12-34-23-21(22(17)42-4)39(3)25(37-23)36-20-11-18(26(28,29)27(30,31)32)40(38-20)15-8-9-43-13-15/h5,10-12,14-15H,2,6-9,13H2,1,3-4H3,(H,35,41)(H,34,36,37,38)/b16-5+,19-10+
InChIKeyOJSFYXAFSUHTLS-MAFSAQNYSA-N
MW624.57 g/mol
LogP4.88
Rot. Bonds11

About N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide

N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide (PubChem CID 167272587) has the molecular formula C27H29F5N8O4 and a molecular weight of 624.57 g/mol. Its IUPAC name is N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide
PubChem CID167272587
Molecular FormulaC27H29F5N8O4
Molecular Weight624.57 g/mol
Exact Mass624.22
IUPAC NameN-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide
SMILESC=N/C(=C\C(=C/C)Oc1cnc2nc(Nc3cc(C(F)(F)C(F)(F)F)n(C4CCOC4)n3)n(C)c2c1OC)NC(=O)C1CC1
InChIInChI=1S/C27H29F5N8O4/c1-5-16(10-19(33-2)35-24(41)14-6-7-14)44-17-12-34-23-21(22(17)42-4)39(3)25(37-23)36-20-11-18(26(28,29)27(30,31)32)40(38-20)15-8-9-43-13-15/h5,10-12,14-15H,2,6-9,13H2,1,3-4H3,(H,35,41)(H,34,36,37,38)/b16-5+,19-10+
InChIKeyOJSFYXAFSUHTLS-MAFSAQNYSA-N
XLogP4.88
TPSA129.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide?
The IUPAC name of N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide (CID 167272587) is N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide is C=N/C(=C\C(=C/C)Oc1cnc2nc(Nc3cc(C(F)(F)C(F)(F)F)n(C4CCOC4)n3)n(C)c2c1OC)NC(=O)C1CC1.
What is the InChIKey of N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide?
The InChIKey is OJSFYXAFSUHTLS-MAFSAQNYSA-N. The full InChI is InChI=1S/C27H29F5N8O4/c1-5-16(10-19(33-2)35-24(41)14-6-7-14)44-17-12-34-23-21(22(17)42-4)39(3)25(37-23)36-20-11-18(26(28,29)27(30,31)32)40(38-20)15-8-9-43-13-15/h5,10-12,14-15H,2,6-9,13H2,1,3-4H3,(H,35,41)(H,34,36,37,38)/b16-5+,19-10+.
What are the key properties of N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide?
N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide has a molecular weight of 624.57 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-[7-methoxy-1-methyl-2-[[1-(oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]cyclopropanecarboxamide is sourced from PubChem (CID 167272587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).