N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide

C19H17ClF2N6O — CID 173324757

IUPACN'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide
SMILESC=C(/C=C(\N=C(C)N)Nc1ncc(F)c2nn(-c3c(F)cccc3Cl)cc12)CO
InChIInChI=1S/C19H17ClF2N6O/c1-10(9-29)6-16(25-11(2)23)26-19-12-8-28(27-17(12)15(22)7-24-19)18-13(20)4-3-5-14(18)21/h3-8,29H,1,9H2,2H3,(H2,23,25)(H,24,26)/b16-6+
InChIKeyKYYHRLFDJVXJSU-OMCISZLKSA-N
MW418.84 g/mol
LogP3.53
Rot. Bonds6

About N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide

N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide (PubChem CID 173324757) has the molecular formula C19H17ClF2N6O and a molecular weight of 418.84 g/mol. Its IUPAC name is N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide
PubChem CID173324757
Molecular FormulaC19H17ClF2N6O
Molecular Weight418.84 g/mol
Exact Mass418.11
IUPAC NameN'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide
SMILESC=C(/C=C(\N=C(C)N)Nc1ncc(F)c2nn(-c3c(F)cccc3Cl)cc12)CO
InChIInChI=1S/C19H17ClF2N6O/c1-10(9-29)6-16(25-11(2)23)26-19-12-8-28(27-17(12)15(22)7-24-19)18-13(20)4-3-5-14(18)21/h3-8,29H,1,9H2,2H3,(H2,23,25)(H,24,26)/b16-6+
InChIKeyKYYHRLFDJVXJSU-OMCISZLKSA-N
XLogP3.53
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-[(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
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
[2-(2-chloro-6-cyano-4-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]carbamic acid
CID 118481203
4-bromo-2-(2-chloro-6-fluorophenyl)pyrazolo[4,3-c]pyridine
CID 86697044
4-bromo-2-(2,6-dichlorophenyl)-7-methylpyrazolo[4,3-c]pyridine
CID 86697074
N'-[1-(2,6-difluorophenyl)ethenyl]ethanimidamide
CID 123611073
ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate
CID 155290443
3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394879
5-amino-N-(2-chloro-6-fluorophenyl)pyrazine-2-carboxamide
CID 107377043
(1E)-1-[amino-(2-chloro-6-fluoroanilino)methylidene]-2-methylguanidine
CID 20543679
1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea
CID 3043990

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide?
The IUPAC name of 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) is N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide is C=C(/C=C(\N=C(C)N)Nc1ncc(F)c2nn(-c3c(F)cccc3Cl)cc12)CO.
What is the InChIKey of N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide?
The InChIKey is KYYHRLFDJVXJSU-OMCISZLKSA-N. The full InChI is InChI=1S/C19H17ClF2N6O/c1-10(9-29)6-16(25-11(2)23)26-19-12-8-28(27-17(12)15(22)7-24-19)18-13(20)4-3-5-14(18)21/h3-8,29H,1,9H2,2H3,(H2,23,25)(H,24,26)/b16-6+.
What are the key properties of N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide?
N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide has a molecular weight of 418.84 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 173324757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).