1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

C35H37FN8O2 — CID 138612375

IUPAC1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
SMILESCC(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C35H37FN8O2/c1-21(2)13-31(45)39-26-15-24(19-37-20-26)22-5-6-30-29(17-22)33(43-42-30)35-40-32-28(7-8-38-34(32)41-35)23-14-25(36)18-27(16-23)46-12-11-44-9-3-4-10-44/h5-8,14-21,31,39,45H,3-4,9-13H2,1-2H3,(H,42,43)(H,38,40,41)
InChIKeyWQOCJTTXHYLQSJ-UHFFFAOYSA-N
MW620.73 g/mol
LogP6.62
Rot. Bonds11

About 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (PubChem CID 138612375) has the molecular formula C35H37FN8O2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
PubChem CID138612375
Molecular FormulaC35H37FN8O2
Molecular Weight620.73 g/mol
Exact Mass620.30
IUPAC Name1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
SMILESCC(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C35H37FN8O2/c1-21(2)13-31(45)39-26-15-24(19-37-20-26)22-5-6-30-29(17-22)33(43-42-30)35-40-32-28(7-8-38-34(32)41-35)23-14-25(36)18-27(16-23)46-12-11-44-9-3-4-10-44/h5-8,14-21,31,39,45H,3-4,9-13H2,1-2H3,(H,42,43)(H,38,40,41)
InChIKeyWQOCJTTXHYLQSJ-UHFFFAOYSA-N
XLogP6.62
TPSA127.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The IUPAC name of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (CID 138612375) is 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is CC(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1.
What is the InChIKey of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The InChIKey is WQOCJTTXHYLQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O2/c1-21(2)13-31(45)39-26-15-24(19-37-20-26)22-5-6-30-29(17-22)33(43-42-30)35-40-32-28(7-8-38-34(32)41-35)23-14-25(36)18-27(16-23)46-12-11-44-9-3-4-10-44/h5-8,14-21,31,39,45H,3-4,9-13H2,1-2H3,(H,42,43)(H,38,40,41).
What are the key properties of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol has a molecular weight of 620.73 g/mol, XLogP of 6.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 138612375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).