tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

C30H38FN5O4 — CID 145290125

IUPACtert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILES[H]/N=C(/c1c(N2CCC3C(CCN3C(=O)OC(C)(C)C)C2)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C1CCC1
InChIInChI=1S/C30H38FN5O4/c1-30(2,3)40-29(38)36-15-12-19-17-35(14-13-23(19)36)24-16-22(28(37)39-4)34-27(25(24)26(32)18-6-5-7-18)33-21-10-8-20(31)9-11-21/h8-11,16,18-19,23,32H,5-7,12-15,17H2,1-4H3,(H,33,34)/b32-26+
InChIKeyALIQDIBWTOQOGS-HMZBKAONSA-N
MW551.66 g/mol
LogP5.75
Rot. Bonds6

About tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 145290125) has the molecular formula C30H38FN5O4 and a molecular weight of 551.66 g/mol. Its IUPAC name is tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID145290125
Molecular FormulaC30H38FN5O4
Molecular Weight551.66 g/mol
Exact Mass551.29
IUPAC Nametert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILES[H]/N=C(/c1c(N2CCC3C(CCN3C(=O)OC(C)(C)C)C2)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C1CCC1
InChIInChI=1S/C30H38FN5O4/c1-30(2,3)40-29(38)36-15-12-19-17-35(14-13-23(19)36)24-16-22(28(37)39-4)34-27(25(24)26(32)18-6-5-7-18)33-21-10-8-20(31)9-11-21/h8-11,16,18-19,23,32H,5-7,12-15,17H2,1-4H3,(H,33,34)/b32-26+
InChIKeyALIQDIBWTOQOGS-HMZBKAONSA-N
XLogP5.75
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 145290125) is tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is [H]/N=C(/c1c(N2CCC3C(CCN3C(=O)OC(C)(C)C)C2)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C1CCC1.
What is the InChIKey of tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is ALIQDIBWTOQOGS-HMZBKAONSA-N. The full InChI is InChI=1S/C30H38FN5O4/c1-30(2,3)40-29(38)36-15-12-19-17-35(14-13-23(19)36)24-16-22(28(37)39-4)34-27(25(24)26(32)18-6-5-7-18)33-21-10-8-20(31)9-11-21/h8-11,16,18-19,23,32H,5-7,12-15,17H2,1-4H3,(H,33,34)/b32-26+.
What are the key properties of tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 551.66 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 145290125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).