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]-2-methylpropan-1-ol

C34H35FN8O2 — CID 137287349

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]-2-methylpropan-1-ol
SMILESCC(C)C(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C34H35FN8O2/c1-20(2)34(44)38-25-14-23(18-36-19-25)21-5-6-29-28(16-21)31(42-41-29)33-39-30-27(7-8-37-32(30)40-33)22-13-24(35)17-26(15-22)45-12-11-43-9-3-4-10-43/h5-8,13-20,34,38,44H,3-4,9-12H2,1-2H3,(H,41,42)(H,37,39,40)
InChIKeyXLGMNBPPSXHKDC-UHFFFAOYSA-N
MW606.71 g/mol
LogP6.23
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]-2-methylpropan-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]-2-methylpropan-1-ol (PubChem CID 137287349) has the molecular formula C34H35FN8O2 and a molecular weight of 606.71 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]-2-methylpropan-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]-2-methylpropan-1-ol
PubChem CID137287349
Molecular FormulaC34H35FN8O2
Molecular Weight606.71 g/mol
Exact Mass606.29
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]-2-methylpropan-1-ol
SMILESCC(C)C(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C34H35FN8O2/c1-20(2)34(44)38-25-14-23(18-36-19-25)21-5-6-29-28(16-21)31(42-41-29)33-39-30-27(7-8-37-32(30)40-33)22-13-24(35)17-26(15-22)45-12-11-43-9-3-4-10-43/h5-8,13-20,34,38,44H,3-4,9-12H2,1-2H3,(H,41,42)(H,37,39,40)
InChIKeyXLGMNBPPSXHKDC-UHFFFAOYSA-N
XLogP6.23
TPSA127.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 56.23
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]-2-methylpropan-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]-2-methylpropan-1-ol (CID 137287349) 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]-2-methylpropan-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]-2-methylpropan-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]-2-methylpropan-1-ol is CC(C)C(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]-2-methylpropan-1-ol?
The InChIKey is XLGMNBPPSXHKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O2/c1-20(2)34(44)38-25-14-23(18-36-19-25)21-5-6-29-28(16-21)31(42-41-29)33-39-30-27(7-8-37-32(30)40-33)22-13-24(35)17-26(15-22)45-12-11-43-9-3-4-10-43/h5-8,13-20,34,38,44H,3-4,9-12H2,1-2H3,(H,41,42)(H,37,39,40).
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]-2-methylpropan-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]-2-methylpropan-1-ol has a molecular weight of 606.71 g/mol, XLogP of 6.23, 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]-2-methylpropan-1-ol is sourced from PubChem (CID 137287349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).