4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C46H50F2N12O5 — CID 123832350

IUPAC4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(CO)Nc1cc(-n2c(C3CCC(Nc4cc(-n5ccc6cc(C#N)cnc65)ncc4C(=O)NCC(F)C(C)(C)O)C3)cc3cc(C#N)cnc32)ncc1C(=O)NCC(F)C(C)(C)O
InChIInChI=1S/C46H50F2N12O5/c1-25(24-61)57-34-15-40(52-21-32(34)43(62)55-22-37(47)45(2,3)64)60-36(13-30-11-27(17-50)19-54-42(30)60)28-6-7-31(12-28)58-35-14-39(59-9-8-29-10-26(16-49)18-53-41(29)59)51-20-33(35)44(63)56-23-38(48)46(4,5)65/h8-11,13-15,18-21,25,28,31,37-38,61,64-65H,6-7,12,22-24H2,1-5H3,(H,51,58)(H,52,57)(H,55,62)(H,56,63)
InChIKeyFHWMJHLGHLQVBF-UHFFFAOYSA-N
MW888.98 g/mol
LogP5.12
Rot. Bonds16

About 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 123832350) has the molecular formula C46H50F2N12O5 and a molecular weight of 888.98 g/mol. Its IUPAC name is 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID123832350
Molecular FormulaC46H50F2N12O5
Molecular Weight888.98 g/mol
Exact Mass888.40
IUPAC Name4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(CO)Nc1cc(-n2c(C3CCC(Nc4cc(-n5ccc6cc(C#N)cnc65)ncc4C(=O)NCC(F)C(C)(C)O)C3)cc3cc(C#N)cnc32)ncc1C(=O)NCC(F)C(C)(C)O
InChIInChI=1S/C46H50F2N12O5/c1-25(24-61)57-34-15-40(52-21-32(34)43(62)55-22-37(47)45(2,3)64)60-36(13-30-11-27(17-50)19-54-42(30)60)28-6-7-31(12-28)58-35-14-39(59-9-8-29-10-26(16-49)18-53-41(29)59)51-20-33(35)44(63)56-23-38(48)46(4,5)65/h8-11,13-15,18-21,25,28,31,37-38,61,64-65H,6-7,12,22-24H2,1-5H3,(H,51,58)(H,52,57)(H,55,62)(H,56,63)
InChIKeyFHWMJHLGHLQVBF-UHFFFAOYSA-N
XLogP5.12
TPSA251.95 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500888.98
LogP ≤ 55.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[6-[[5-Fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166630396
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
CID 91820665
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 118206147
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide
CID 118206626
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 118206908
4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 155516843
Tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 166634073
7-cyclopentyl-2-(5-(8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)pyridin-2-ylamino)-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355994
7-cycloheptyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67357178
7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67379452
N-{5-[2-Amino-7-(2-hydroxy-1,1-dimethyl-ethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-pyridin-3-yl}-2-(5-cyano-pyridin-2-yl)-acetamide
CID 70817593
7-cycloheptyl-2-[[5-(7-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 77272099

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 123832350) is 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(CO)Nc1cc(-n2c(C3CCC(Nc4cc(-n5ccc6cc(C#N)cnc65)ncc4C(=O)NCC(F)C(C)(C)O)C3)cc3cc(C#N)cnc32)ncc1C(=O)NCC(F)C(C)(C)O.
What is the InChIKey of 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is FHWMJHLGHLQVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N12O5/c1-25(24-61)57-34-15-40(52-21-32(34)43(62)55-22-37(47)45(2,3)64)60-36(13-30-11-27(17-50)19-54-42(30)60)28-6-7-31(12-28)58-35-14-39(59-9-8-29-10-26(16-49)18-53-41(29)59)51-20-33(35)44(63)56-23-38(48)46(4,5)65/h8-11,13-15,18-21,25,28,31,37-38,61,64-65H,6-7,12,22-24H2,1-5H3,(H,51,58)(H,52,57)(H,55,62)(H,56,63).
What are the key properties of 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 888.98 g/mol, XLogP of 5.12, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-cyano-1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(1-hydroxypropan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]cyclopentyl]amino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 123832350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).