3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole

C27H30FN5O3 — CID 154679549

IUPAC3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CC[C@@H]6[C@H]5CCCN6C)cc4)no3)c2cc1F
InChIInChI=1S/C27H30FN5O3/c1-32-10-3-4-24-23(32)9-11-33(24)18-7-5-17(6-8-18)21-15-26(36-31-21)27-19-14-20(28)25(35-13-12-34-2)16-22(19)29-30-27/h5-8,14-16,23-24H,3-4,9-13H2,1-2H3,(H,29,30)/t23-,24-/m1/s1
InChIKeyRYRBMDDBTSJSFB-DNQXCXABSA-N
MW491.57 g/mol
LogP4.72
Rot. Bonds7

About 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole

3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole (PubChem CID 154679549) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
PubChem CID154679549
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CC[C@@H]6[C@H]5CCCN6C)cc4)no3)c2cc1F
InChIInChI=1S/C27H30FN5O3/c1-32-10-3-4-24-23(32)9-11-33(24)18-7-5-17(6-8-18)21-15-26(36-31-21)27-19-14-20(28)25(35-13-12-34-2)16-22(19)29-30-27/h5-8,14-16,23-24H,3-4,9-13H2,1-2H3,(H,29,30)/t23-,24-/m1/s1
InChIKeyRYRBMDDBTSJSFB-DNQXCXABSA-N
XLogP4.72
TPSA79.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
The IUPAC name of 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole (CID 154679549) is 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CC[C@@H]6[C@H]5CCCN6C)cc4)no3)c2cc1F.
What is the InChIKey of 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
The InChIKey is RYRBMDDBTSJSFB-DNQXCXABSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-32-10-3-4-24-23(32)9-11-33(24)18-7-5-17(6-8-18)21-15-26(36-31-21)27-19-14-20(28)25(35-13-12-34-2)16-22(19)29-30-27/h5-8,14-16,23-24H,3-4,9-13H2,1-2H3,(H,29,30)/t23-,24-/m1/s1.
What are the key properties of 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole has a molecular weight of 491.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3aR,7aR)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 154679549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).