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

C29H34FN5O6S — CID 71143930

IUPACtert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]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]1COCC[C@H]1Nc1nc(-c2cc3ccncc3s2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C29H34FN5O6S/c1-28(2,3)40-26(37)33-18-14-39-10-8-17(18)32-24-22(30)16-13-35(27(38)41-29(4,5)6)25(36)21(16)23(34-24)19-11-15-7-9-31-12-20(15)42-19/h7,9,11-12,17-18H,8,10,13-14H2,1-6H3,(H,32,34)(H,33,37)/t17-,18+/m1/s1
InChIKeyHCZIAIZJXIOFLM-MSOLQXFVSA-N
MW599.69 g/mol
LogP5.48
Rot. Bonds4

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

tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 71143930) has the molecular formula C29H34FN5O6S and a molecular weight of 599.69 g/mol. Its IUPAC name is tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]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-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID71143930
Molecular FormulaC29H34FN5O6S
Molecular Weight599.69 g/mol
Exact Mass599.22
IUPAC Nametert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]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]1COCC[C@H]1Nc1nc(-c2cc3ccncc3s2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C29H34FN5O6S/c1-28(2,3)40-26(37)33-18-14-39-10-8-17(18)32-24-22(30)16-13-35(27(38)41-29(4,5)6)25(36)21(16)23(34-24)19-11-15-7-9-31-12-20(15)42-19/h7,9,11-12,17-18H,8,10,13-14H2,1-6H3,(H,32,34)(H,33,37)/t17-,18+/m1/s1
InChIKeyHCZIAIZJXIOFLM-MSOLQXFVSA-N
XLogP5.48
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]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-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]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-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 71143930) is tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]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-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]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-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]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]1COCC[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-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is HCZIAIZJXIOFLM-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H34FN5O6S/c1-28(2,3)40-26(37)33-18-14-39-10-8-17(18)32-24-22(30)16-13-35(27(38)41-29(4,5)6)25(36)21(16)23(34-24)19-11-15-7-9-31-12-20(15)42-19/h7,9,11-12,17-18H,8,10,13-14H2,1-6H3,(H,32,34)(H,33,37)/t17-,18+/m1/s1.
What are the key properties of tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 599.69 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 71143930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).