tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C30H36FN5O5S — CID 71164941

IUPACtert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(-c2cc3ccncc3s2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C30H36FN5O5S/c1-29(2,3)40-27(38)34-19-10-8-7-9-18(19)33-25-23(31)17-15-36(28(39)41-30(4,5)6)26(37)22(17)24(35-25)20-13-16-11-12-32-14-21(16)42-20/h11-14,18-19H,7-10,15H2,1-6H3,(H,33,35)(H,34,38)/t18-,19+/m1/s1
InChIKeyRRTKZPYEYOZHRJ-MOPGFXCFSA-N
MW597.71 g/mol
LogP6.64
Rot. Bonds4

About tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 71164941) has the molecular formula C30H36FN5O5S and a molecular weight of 597.71 g/mol. Its IUPAC name is tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID71164941
Molecular FormulaC30H36FN5O5S
Molecular Weight597.71 g/mol
Exact Mass597.24
IUPAC Nametert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(-c2cc3ccncc3s2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C30H36FN5O5S/c1-29(2,3)40-27(38)34-19-10-8-7-9-18(19)33-25-23(31)17-15-36(28(39)41-30(4,5)6)26(37)22(17)24(35-25)20-13-16-11-12-32-14-21(16)42-20/h11-14,18-19H,7-10,15H2,1-6H3,(H,33,35)(H,34,38)/t18-,19+/m1/s1
InChIKeyRRTKZPYEYOZHRJ-MOPGFXCFSA-N
XLogP6.64
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 71164941) is tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(-c2cc3ccncc3s2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is RRTKZPYEYOZHRJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C30H36FN5O5S/c1-29(2,3)40-27(38)34-19-10-8-7-9-18(19)33-25-23(31)17-15-36(28(39)41-30(4,5)6)26(37)22(17)24(35-25)20-13-16-11-12-32-14-21(16)42-20/h11-14,18-19H,7-10,15H2,1-6H3,(H,33,35)(H,34,38)/t18-,19+/m1/s1.
What are the key properties of tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 71164941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).