tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate

C33H37FN6O4 — CID 167458777

IUPACtert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCN(C)Cc1cc(C2CCOCC2)cc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C33H37FN6O4/c1-33(2,3)44-32(42)40-19-25-24(27-17-35-29-16-22(34)8-11-39(27)29)6-7-26(30(25)31(40)41)37-28-15-21(20-9-12-43-13-10-20)14-23(36-28)18-38(4)5/h6-8,11,14-17,20H,9-10,12-13,18-19H2,1-5H3,(H,36,37)
InChIKeyCMZVDMKDSVTYMN-UHFFFAOYSA-N
MW600.70 g/mol
LogP6.13
Rot. Bonds6

About tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 167458777) has the molecular formula C33H37FN6O4 and a molecular weight of 600.70 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
PubChem CID167458777
Molecular FormulaC33H37FN6O4
Molecular Weight600.70 g/mol
Exact Mass600.29
IUPAC Nametert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCN(C)Cc1cc(C2CCOCC2)cc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C33H37FN6O4/c1-33(2,3)44-32(42)40-19-25-24(27-17-35-29-16-22(34)8-11-39(27)29)6-7-26(30(25)31(40)41)37-28-15-21(20-9-12-43-13-10-20)14-23(36-28)18-38(4)5/h6-8,11,14-17,20H,9-10,12-13,18-19H2,1-5H3,(H,36,37)
InChIKeyCMZVDMKDSVTYMN-UHFFFAOYSA-N
XLogP6.13
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate (CID 167458777) is tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate is CN(C)Cc1cc(C2CCOCC2)cc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is CMZVDMKDSVTYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O4/c1-33(2,3)44-32(42)40-19-25-24(27-17-35-29-16-22(34)8-11-39(27)29)6-7-26(30(25)31(40)41)37-28-15-21(20-9-12-43-13-10-20)14-23(36-28)18-38(4)5/h6-8,11,14-17,20H,9-10,12-13,18-19H2,1-5H3,(H,36,37).
What are the key properties of tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 600.70 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 167458777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).