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]-3,3-dimethylbutan-1-ol

C36H39FN8O2 — CID 137287382

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]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C36H39FN8O2/c1-36(2,3)19-31(46)40-26-15-24(20-38-21-26)22-6-7-30-29(17-22)33(44-43-30)35-41-32-28(8-9-39-34(32)42-35)23-14-25(37)18-27(16-23)47-13-12-45-10-4-5-11-45/h6-9,14-18,20-21,31,40,46H,4-5,10-13,19H2,1-3H3,(H,43,44)(H,39,41,42)
InChIKeyPLCWNABEHYBAEZ-UHFFFAOYSA-N
MW634.76 g/mol
LogP7.01
Rot. Bonds10

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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-ol (PubChem CID 137287382) has the molecular formula C36H39FN8O2 and a molecular weight of 634.76 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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-ol
PubChem CID137287382
Molecular FormulaC36H39FN8O2
Molecular Weight634.76 g/mol
Exact Mass634.32
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]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C36H39FN8O2/c1-36(2,3)19-31(46)40-26-15-24(20-38-21-26)22-6-7-30-29(17-22)33(44-43-30)35-41-32-28(8-9-39-34(32)42-35)23-14-25(37)18-27(16-23)47-13-12-45-10-4-5-11-45/h6-9,14-18,20-21,31,40,46H,4-5,10-13,19H2,1-3H3,(H,43,44)(H,39,41,42)
InChIKeyPLCWNABEHYBAEZ-UHFFFAOYSA-N
XLogP7.01
TPSA127.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 57.01
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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-ol (CID 137287382) 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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-ol is CC(C)(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]-3,3-dimethylbutan-1-ol?
The InChIKey is PLCWNABEHYBAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8O2/c1-36(2,3)19-31(46)40-26-15-24(20-38-21-26)22-6-7-30-29(17-22)33(44-43-30)35-41-32-28(8-9-39-34(32)42-35)23-14-25(37)18-27(16-23)47-13-12-45-10-4-5-11-45/h6-9,14-18,20-21,31,40,46H,4-5,10-13,19H2,1-3H3,(H,43,44)(H,39,41,42).
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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-ol has a molecular weight of 634.76 g/mol, XLogP of 7.01, 10 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]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 137287382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).