N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide

C21H18F2N6O — CID 156644995

IUPACN,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide
SMILESC#CC(=O)N1CCc2c([nH]c3c(F)cc(F)cc23)C1c1ccc(/C(=N/N)NN)cc1
InChIInChI=1S/C21H18F2N6O/c1-2-17(30)29-8-7-14-15-9-13(22)10-16(23)18(15)26-19(14)20(29)11-3-5-12(6-4-11)21(27-24)28-25/h1,3-6,9-10,20,26H,7-8,24-25H2,(H,27,28)
InChIKeyPCSOCTCOYKETRE-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.64
Rot. Bonds2

About N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide

N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide (PubChem CID 156644995) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide
PubChem CID156644995
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC NameN,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide
SMILESC#CC(=O)N1CCc2c([nH]c3c(F)cc(F)cc23)C1c1ccc(/C(=N/N)NN)cc1
InChIInChI=1S/C21H18F2N6O/c1-2-17(30)29-8-7-14-15-9-13(22)10-16(23)18(15)26-19(14)20(29)11-3-5-12(6-4-11)21(27-24)28-25/h1,3-6,9-10,20,26H,7-8,24-25H2,(H,27,28)
InChIKeyPCSOCTCOYKETRE-UHFFFAOYSA-N
XLogP1.64
TPSA112.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Related Compounds

1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 156644945
[3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane
CID 156645037
1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823347
1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 156644983
cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92734696
1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823337
6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920906
ethyl 2-[[(1S)-6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706550
(1R)-N-(2-fluorophenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745420
(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745415
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
cyclopropylmethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457758

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide?
The IUPAC name of N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide (CID 156644995) is N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide is C#CC(=O)N1CCc2c([nH]c3c(F)cc(F)cc23)C1c1ccc(/C(=N/N)NN)cc1.
What is the InChIKey of N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide?
The InChIKey is PCSOCTCOYKETRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-2-17(30)29-8-7-14-15-9-13(22)10-16(23)18(15)26-19(14)20(29)11-3-5-12(6-4-11)21(27-24)28-25/h1,3-6,9-10,20,26H,7-8,24-25H2,(H,27,28).
What are the key properties of N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide?
N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide has a molecular weight of 408.41 g/mol, XLogP of 1.64, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide is sourced from PubChem (CID 156644995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).