N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid

C43H42F6N10O3 — CID 159446723

IUPACN-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid
SMILESN#CNC(=O)c1ccncc1Cc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12.O=C(O)c1ccncc1Cc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
InChIInChI=1S/C22H21F3N6O.C21H21F3N4O2/c23-16-1-2-20-18(12-16)19(11-15-13-27-6-3-17(15)21(32)28-14-26)29-31(20)10-9-30-7-4-22(24,25)5-8-30;22-15-1-2-19-17(12-15)18(11-14-13-25-6-3-16(14)20(29)30)26-28(19)10-9-27-7-4-21(23,24)5-8-27/h1-3,6,12-13H,4-5,7-11H2,(H,28,32);1-3,6,12-13H,4-5,7-11H2,(H,29,30)
InChIKeyLSVUIGDJVOQUDN-UHFFFAOYSA-N
MW860.86 g/mol
LogP6.69
Rot. Bonds12

About N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid

N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 159446723) has the molecular formula C43H42F6N10O3 and a molecular weight of 860.86 g/mol. Its IUPAC name is N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound NameN-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid
PubChem CID159446723
Molecular FormulaC43H42F6N10O3
Molecular Weight860.86 g/mol
Exact Mass860.33
IUPAC NameN-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid
SMILESN#CNC(=O)c1ccncc1Cc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12.O=C(O)c1ccncc1Cc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
InChIInChI=1S/C22H21F3N6O.C21H21F3N4O2/c23-16-1-2-20-18(12-16)19(11-15-13-27-6-3-17(15)21(32)28-14-26)29-31(20)10-9-30-7-4-22(24,25)5-8-30;22-15-1-2-19-17(12-15)18(11-14-13-25-6-3-16(14)20(29)30)26-28(19)10-9-27-7-4-21(23,24)5-8-27/h1-3,6,12-13H,4-5,7-11H2,(H,28,32);1-3,6,12-13H,4-5,7-11H2,(H,29,30)
InChIKeyLSVUIGDJVOQUDN-UHFFFAOYSA-N
XLogP6.69
TPSA158.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.86
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

US20240423977, Example II-6
CID 175664351
4-[4-[2-[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid
CID 16660328
2-[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]-3-methylpyridine-4-carboxylic acid
CID 91062342
6-Methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 134340756
2-[1-[3-(4-Fluorophenyl)propyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308148
2-[1-[2-(4-Fluorophenyl)ethyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308159
2-[1-[2-(3-Fluorophenyl)ethyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308166
2-[1-(8,8,8-Trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308331
2-[1-[2-(2-Fluorophenyl)ethyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308335
2-[1-(10,10,10-Trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308415
2-[1-(6,6,6-Trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308434
2-[1-[(4,4-Difluorocyclohexyl)methyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308465

Frequently Asked Questions

What is the IUPAC name of N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid (CID 159446723) is N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid is N#CNC(=O)c1ccncc1Cc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12.O=C(O)c1ccncc1Cc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12.
What is the InChIKey of N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is LSVUIGDJVOQUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O.C21H21F3N4O2/c23-16-1-2-20-18(12-16)19(11-15-13-27-6-3-17(15)21(32)28-14-26)29-31(20)10-9-30-7-4-22(24,25)5-8-30;22-15-1-2-19-17(12-15)18(11-14-13-25-6-3-16(14)20(29)30)26-28(19)10-9-27-7-4-21(23,24)5-8-27/h1-3,6,12-13H,4-5,7-11H2,(H,28,32);1-3,6,12-13H,4-5,7-11H2,(H,29,30).
What are the key properties of N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid?
N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 860.86 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159446723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).