N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide

C20H17ClFN7O — CID 173324713

IUPACN'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide
SMILESC=C(/C=C(\N=CN)Nc1ncc(F)c2nn(-c3c(Cl)cccc3C#N)cc12)C(C)O
InChIInChI=1S/C20H17ClFN7O/c1-11(12(2)30)6-17(26-10-24)27-20-14-9-29(28-18(14)16(22)8-25-20)19-13(7-23)4-3-5-15(19)21/h3-6,8-10,12,30H,1H2,2H3,(H2,24,26)(H,25,27)/b17-6+
InChIKeyPUUBBNVKYSFFER-UBKPWBPPSA-N
MW425.86 g/mol
LogP3.26
Rot. Bonds6

About N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide

N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide (PubChem CID 173324713) has the molecular formula C20H17ClFN7O and a molecular weight of 425.86 g/mol. Its IUPAC name is N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide.

Molecular Properties

Compound NameN'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide
PubChem CID173324713
Molecular FormulaC20H17ClFN7O
Molecular Weight425.86 g/mol
Exact Mass425.12
IUPAC NameN'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide
SMILESC=C(/C=C(\N=CN)Nc1ncc(F)c2nn(-c3c(Cl)cccc3C#N)cc12)C(C)O
InChIInChI=1S/C20H17ClFN7O/c1-11(12(2)30)6-17(26-10-24)27-20-14-9-29(28-18(14)16(22)8-25-20)19-13(7-23)4-3-5-15(19)21/h3-6,8-10,12,30H,1H2,2H3,(H2,24,26)(H,25,27)/b17-6+
InChIKeyPUUBBNVKYSFFER-UBKPWBPPSA-N
XLogP3.26
TPSA125.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.26
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)-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
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
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'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide
CID 173324757
[2-(2-chloro-6-cyano-4-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]carbamic acid
CID 118481203
4-N-[2-(2,6-dichlorophenyl)-7-methylpyrazolo[4,3-c]pyridin-4-yl]pyrimidine-4,6-diamine
CID 67700761
2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile
CID 107111617
4-chloro-7-fluoro-2-propan-2-ylpyrazolo[4,3-c]pyridine
CID 175943862
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
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
4-bromo-2-(2,6-dichlorophenyl)-7-methylpyrazolo[4,3-c]pyridine
CID 86697074
3-chloro-2-methoxybenzonitrile
CID 82652815

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide?
The IUPAC name of 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) is N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide.
What is the SMILES notation for N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide?
The canonical SMILES for N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide is C=C(/C=C(\N=CN)Nc1ncc(F)c2nn(-c3c(Cl)cccc3C#N)cc12)C(C)O.
What is the InChIKey of N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide?
The InChIKey is PUUBBNVKYSFFER-UBKPWBPPSA-N. The full InChI is InChI=1S/C20H17ClFN7O/c1-11(12(2)30)6-17(26-10-24)27-20-14-9-29(28-18(14)16(22)8-25-20)19-13(7-23)4-3-5-15(19)21/h3-6,8-10,12,30H,1H2,2H3,(H2,24,26)(H,25,27)/b17-6+.
What are the key properties of N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide?
N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide has a molecular weight of 425.86 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide is sourced from PubChem (CID 173324713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).