N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide

C29H33F2N7 — CID 90791983

IUPACN-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide
SMILESCCCCC1(Cc2cnn(C)c2)NC(/C=N\N/C(=N/C)c2ccc(F)cc2)Cc2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C29H33F2N7/c1-4-5-12-29(15-19-16-34-38(3)18-19)27-25(24-11-10-22(31)13-26(24)35-27)14-23(36-29)17-33-37-28(32-2)20-6-8-21(30)9-7-20/h6-11,13,16-18,23,35-36H,4-5,12,14-15H2,1-3H3,(H,32,37)/b33-17-
InChIKeyWPGSIYYQFXLFMF-FZPRHHONSA-N
MW517.63 g/mol
LogP4.97
Rot. Bonds8

About N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide

N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide (PubChem CID 90791983) has the molecular formula C29H33F2N7 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide
PubChem CID90791983
Molecular FormulaC29H33F2N7
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC NameN-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide
SMILESCCCCC1(Cc2cnn(C)c2)NC(/C=N\N/C(=N/C)c2ccc(F)cc2)Cc2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C29H33F2N7/c1-4-5-12-29(15-19-16-34-38(3)18-19)27-25(24-11-10-22(31)13-26(24)35-27)14-23(36-29)17-33-37-28(32-2)20-6-8-21(30)9-7-20/h6-11,13,16-18,23,35-36H,4-5,12,14-15H2,1-3H3,(H,32,37)/b33-17-
InChIKeyWPGSIYYQFXLFMF-FZPRHHONSA-N
XLogP4.97
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide?
The IUPAC name of N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide (CID 90791983) is N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide.
What is the SMILES notation for N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide?
The canonical SMILES for N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide is CCCCC1(Cc2cnn(C)c2)NC(/C=N\N/C(=N/C)c2ccc(F)cc2)Cc2c1[nH]c1cc(F)ccc21.
What is the InChIKey of N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide?
The InChIKey is WPGSIYYQFXLFMF-FZPRHHONSA-N. The full InChI is InChI=1S/C29H33F2N7/c1-4-5-12-29(15-19-16-34-38(3)18-19)27-25(24-11-10-22(31)13-26(24)35-27)14-23(36-29)17-33-37-28(32-2)20-6-8-21(30)9-7-20/h6-11,13,16-18,23,35-36H,4-5,12,14-15H2,1-3H3,(H,32,37)/b33-17-.
What are the key properties of N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide?
N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide has a molecular weight of 517.63 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-butyl-7-fluoro-1-[(1-methylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methylideneamino]-4-fluoro-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 90791983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).