tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C26H28FN3O3 — CID 90413998

IUPACtert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C3)cc12
InChIInChI=1S/C26H28FN3O3/c1-26(2,3)33-25(31)30-13-16-9-15(10-17(16)14-30)22-12-21-19(7-8-28-24(21)29-22)20-11-18(27)5-6-23(20)32-4/h5-9,11-12,16-17H,10,13-14H2,1-4H3,(H,28,29)/t16-,17+/m1/s1
InChIKeyOBAKWNXEBRBTJX-SJORKVTESA-N
MW449.53 g/mol
LogP5.65
Rot. Bonds3

About tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 90413998) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID90413998
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Nametert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C3)cc12
InChIInChI=1S/C26H28FN3O3/c1-26(2,3)33-25(31)30-13-16-9-15(10-17(16)14-30)22-12-21-19(7-8-28-24(21)29-22)20-11-18(27)5-6-23(20)32-4/h5-9,11-12,16-17H,10,13-14H2,1-4H3,(H,28,29)/t16-,17+/m1/s1
InChIKeyOBAKWNXEBRBTJX-SJORKVTESA-N
XLogP5.65
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 90413998) is tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C3)cc12.
What is the InChIKey of tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is OBAKWNXEBRBTJX-SJORKVTESA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-26(2,3)33-25(31)30-13-16-9-15(10-17(16)14-30)22-12-21-19(7-8-28-24(21)29-22)20-11-18(27)5-6-23(20)32-4/h5-9,11-12,16-17H,10,13-14H2,1-4H3,(H,28,29)/t16-,17+/m1/s1.
What are the key properties of tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 90413998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).