N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide

C18H13Cl2FN8 — CID 173324513

IUPACN'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide
SMILESC=C(N)/C=C(\N=CN)Nc1ncc(F)c2nn(-c3c(Cl)cc(C#N)cc3Cl)cc12
InChIInChI=1S/C18H13Cl2FN8/c1-9(24)2-15(26-8-23)27-18-11-7-29(28-16(11)14(21)6-25-18)17-12(19)3-10(5-22)4-13(17)20/h2-4,6-8H,1,24H2,(H2,23,26)(H,25,27)/b15-2+
InChIKeyCCBPJBYABDSGQX-RSSMCMFDSA-N
MW431.26 g/mol
LogP3.45
Rot. Bonds5

About N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide

N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide (PubChem CID 173324513) has the molecular formula C18H13Cl2FN8 and a molecular weight of 431.26 g/mol. Its IUPAC name is N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide
PubChem CID173324513
Molecular FormulaC18H13Cl2FN8
Molecular Weight431.26 g/mol
Exact Mass430.06
IUPAC NameN'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide
SMILESC=C(N)/C=C(\N=CN)Nc1ncc(F)c2nn(-c3c(Cl)cc(C#N)cc3Cl)cc12
InChIInChI=1S/C18H13Cl2FN8/c1-9(24)2-15(26-8-23)27-18-11-7-29(28-16(11)14(21)6-25-18)17-12(19)3-10(5-22)4-13(17)20/h2-4,6-8H,1,24H2,(H2,23,26)(H,25,27)/b15-2+
InChIKeyCCBPJBYABDSGQX-RSSMCMFDSA-N
XLogP3.45
TPSA130.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide
CID 173324652
N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide
CID 173324713
N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide
CID 173324542
[2-(2-chloro-6-cyano-4-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]carbamic acid
CID 118481203
tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 173324795
4-(4-bromo-7-chloropyrazolo[4,3-c]pyridin-2-yl)-3,5-dichlorobenzonitrile
CID 86697062
3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile
CID 123819559
3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107810601
4-chloro-3,5-difluorobenzonitrile
CID 19612372
4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
CID 79727723
4-N-[2-(2,6-dichlorophenyl)-7-methylpyrazolo[4,3-c]pyridin-4-yl]pyrimidine-4,6-diamine
CID 67700761
4-[(5-chloro-3-fluoro-2-pyridinyl)amino]benzonitrile
CID 79728798

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide?
The IUPAC name of N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide (CID 173324513) is N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide.
What is the SMILES notation for N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide?
The canonical SMILES for N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide is C=C(N)/C=C(\N=CN)Nc1ncc(F)c2nn(-c3c(Cl)cc(C#N)cc3Cl)cc12.
What is the InChIKey of N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide?
The InChIKey is CCBPJBYABDSGQX-RSSMCMFDSA-N. The full InChI is InChI=1S/C18H13Cl2FN8/c1-9(24)2-15(26-8-23)27-18-11-7-29(28-16(11)14(21)6-25-18)17-12(19)3-10(5-22)4-13(17)20/h2-4,6-8H,1,24H2,(H2,23,26)(H,25,27)/b15-2+.
What are the key properties of N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide?
N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide has a molecular weight of 431.26 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 173324513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).