[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone

C24H21FN8O3 — CID 157439724

IUPAC[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone
SMILES[C-]#[N+]c1cc(C)c(Oc2cc(Nc3ccc(C(=O)N4C[C@@H](O)[C@H](F)C4)cn3)c3ncn(C)c3n2)cn1
InChIInChI=1S/C24H21FN8O3/c1-13-6-20(26-2)28-9-18(13)36-21-7-16(22-23(31-21)32(3)12-29-22)30-19-5-4-14(8-27-19)24(35)33-10-15(25)17(34)11-33/h4-9,12,15,17,34H,10-11H2,1,3H3,(H,27,30,31)/t15-,17-/m1/s1
InChIKeyBRNFJMFUAHIZLJ-NVXWUHKLSA-N
MW488.48 g/mol
LogP3.31
Rot. Bonds5

About [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone

[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone (PubChem CID 157439724) has the molecular formula C24H21FN8O3 and a molecular weight of 488.48 g/mol. Its IUPAC name is [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone
PubChem CID157439724
Molecular FormulaC24H21FN8O3
Molecular Weight488.48 g/mol
Exact Mass488.17
IUPAC Name[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone
SMILES[C-]#[N+]c1cc(C)c(Oc2cc(Nc3ccc(C(=O)N4C[C@@H](O)[C@H](F)C4)cn3)c3ncn(C)c3n2)cn1
InChIInChI=1S/C24H21FN8O3/c1-13-6-20(26-2)28-9-18(13)36-21-7-16(22-23(31-21)32(3)12-29-22)30-19-5-4-14(8-27-19)24(35)33-10-15(25)17(34)11-33/h4-9,12,15,17,34H,10-11H2,1,3H3,(H,27,30,31)/t15-,17-/m1/s1
InChIKeyBRNFJMFUAHIZLJ-NVXWUHKLSA-N
XLogP3.31
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

MK-3328
CID 44555286
Emavusertib
CID 118224491
N-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-3-pyridinyl)oxy]imidazo[1,2-a]pyridine-8-carboxamide
CID 118103874
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,2,3-tetramethylimidazo[4,5-b]pyridine-6-carboxamide
CID 10743446
[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155521814
5-Fluoro-2-[1-(tritritiomethyl)pyrrolo[2,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-b]pyridine
CID 71459372
N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90467157
N-(2-hydroxyethyl)-6-methoxy-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90467159
1-[[6-(dimethylamino)-5-methyl-pyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxy-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90467160
N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methyl-pyrimidin-4-yl]methyl]-6-methoxy-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90467161
1-[[6-(dimethylamino)-5-methyl-pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxy-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90467162
1-[[6-(difluoromethoxy)-5-methyl-pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxy-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90467308

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone (CID 157439724) is [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone is [C-]#[N+]c1cc(C)c(Oc2cc(Nc3ccc(C(=O)N4C[C@@H](O)[C@H](F)C4)cn3)c3ncn(C)c3n2)cn1.
What is the InChIKey of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone?
The InChIKey is BRNFJMFUAHIZLJ-NVXWUHKLSA-N. The full InChI is InChI=1S/C24H21FN8O3/c1-13-6-20(26-2)28-9-18(13)36-21-7-16(22-23(31-21)32(3)12-29-22)30-19-5-4-14(8-27-19)24(35)33-10-15(25)17(34)11-33/h4-9,12,15,17,34H,10-11H2,1,3H3,(H,27,30,31)/t15-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone?
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone has a molecular weight of 488.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 157439724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).