6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C42H43F5N14O5 — CID 123799955

IUPAC6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-n2nc(C(O)C(C)(F)CNc3cc(-n4ncc5cc(C#N)cnc54)ncc3C(=O)NCC(F)C(C)(C)O)c3cc(C#N)cnc32)cc1NCC(F)F
InChIInChI=1S/C42H43F5N14O5/c1-40(2,65)29(43)17-55-38(63)25-15-52-33(8-27(25)50-19-31(45)46)61-37-24(7-22(11-49)13-54-37)34(59-61)35(62)42(5,47)20-57-28-9-32(60-36-23(14-58-60)6-21(10-48)12-53-36)51-16-26(28)39(64)56-18-30(44)41(3,4)66/h6-9,12-16,29-31,35,62,65-66H,17-20H2,1-5H3,(H,50,52)(H,51,57)(H,55,63)(H,56,64)
InChIKeyWTJPFDPJCACZHF-UHFFFAOYSA-N
MW918.89 g/mol
LogP3.92
Rot. Bonds18

About 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 123799955) has the molecular formula C42H43F5N14O5 and a molecular weight of 918.89 g/mol. Its IUPAC name is 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID123799955
Molecular FormulaC42H43F5N14O5
Molecular Weight918.89 g/mol
Exact Mass918.35
IUPAC Name6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-n2nc(C(O)C(C)(F)CNc3cc(-n4ncc5cc(C#N)cnc54)ncc3C(=O)NCC(F)C(C)(C)O)c3cc(C#N)cnc32)cc1NCC(F)F
InChIInChI=1S/C42H43F5N14O5/c1-40(2,65)29(43)17-55-38(63)25-15-52-33(8-27(25)50-19-31(45)46)61-37-24(7-22(11-49)13-54-37)34(59-61)35(62)42(5,47)20-57-28-9-32(60-36-23(14-58-60)6-21(10-48)12-53-36)51-16-26(28)39(64)56-18-30(44)41(3,4)66/h6-9,12-16,29-31,35,62,65-66H,17-20H2,1-5H3,(H,50,52)(H,51,57)(H,55,63)(H,56,64)
InChIKeyWTJPFDPJCACZHF-UHFFFAOYSA-N
XLogP3.92
TPSA277.73 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.89
LogP ≤ 53.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide with MolForge

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Related Compounds

6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]amino]pyridine-3-carboxamide
CID 118206320
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carboxamide
CID 118206456
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 118206707
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1-methylpyrazol-4-yl)anilino]pyridine-3-carboxamide
CID 118206906
6-(5-cyanopyrazolo[3,4-b]pyridin-1-yl)-N-[2-(4,4-difluoro-1-hydroxycyclohexyl)ethyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 118206911
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide
CID 118206914
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-hydroxy-4-(2-methylpyrazol-3-yl)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 118210803
US10336761, Example 185
CID 135262329
US10294229, Example 184
CID 124160418
((3R,5R)-3-Amino-5-fluoropiperidin-1-yl)(2-(1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylpyrazolo[1,5-a]pyridin-6-yl)methanone
CID 156829805
US12473304, Example 382
CID 156829839
1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-hydroxy-N-methyl-N-(3-methylphenyl)pyrrolidine-2-carboxamide;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 172053085

Frequently Asked Questions

What is the IUPAC name of 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 123799955) is 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-n2nc(C(O)C(C)(F)CNc3cc(-n4ncc5cc(C#N)cnc54)ncc3C(=O)NCC(F)C(C)(C)O)c3cc(C#N)cnc32)cc1NCC(F)F.
What is the InChIKey of 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is WTJPFDPJCACZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F5N14O5/c1-40(2,65)29(43)17-55-38(63)25-15-52-33(8-27(25)50-19-31(45)46)61-37-24(7-22(11-49)13-54-37)34(59-61)35(62)42(5,47)20-57-28-9-32(60-36-23(14-58-60)6-21(10-48)12-53-36)51-16-26(28)39(64)56-18-30(44)41(3,4)66/h6-9,12-16,29-31,35,62,65-66H,17-20H2,1-5H3,(H,50,52)(H,51,57)(H,55,63)(H,56,64).
What are the key properties of 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 918.89 g/mol, XLogP of 3.92, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-cyano-3-[3-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-2-fluoro-1-hydroxy-2-methylpropyl]pyrazolo[5,4-b]pyridin-1-yl]-4-(2,2-difluoroethylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 123799955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).