tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

C26H34F3N5O6S — CID 123232566

IUPACtert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)NC1COCCC1Nc1nc(-c2cc(C(F)F)ns2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2O
InChIInChI=1S/C26H34F3N5O6S/c1-25(2,3)39-23(36)31-15-11-38-8-7-13(15)30-21-18(27)12-10-34(24(37)40-26(4,5)6)22(35)17(12)19(32-21)16-9-14(20(28)29)33-41-16/h9,13,15,20,22,35H,7-8,10-11H2,1-6H3,(H,30,32)(H,31,36)
InChIKeyNXWVTCOOJZFZGK-UHFFFAOYSA-N
MW601.65 g/mol
LogP5.12
Rot. Bonds5

About tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 123232566) has the molecular formula C26H34F3N5O6S and a molecular weight of 601.65 g/mol. Its IUPAC name is tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID123232566
Molecular FormulaC26H34F3N5O6S
Molecular Weight601.65 g/mol
Exact Mass601.22
IUPAC Nametert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)NC1COCCC1Nc1nc(-c2cc(C(F)F)ns2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2O
InChIInChI=1S/C26H34F3N5O6S/c1-25(2,3)39-23(36)31-15-11-38-8-7-13(15)30-21-18(27)12-10-34(24(37)40-26(4,5)6)22(35)17(12)19(32-21)16-9-14(20(28)29)33-41-16/h9,13,15,20,22,35H,7-8,10-11H2,1-6H3,(H,30,32)(H,31,36)
InChIKeyNXWVTCOOJZFZGK-UHFFFAOYSA-N
XLogP5.12
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (CID 123232566) is tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)NC1COCCC1Nc1nc(-c2cc(C(F)F)ns2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2O.
What is the InChIKey of tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is NXWVTCOOJZFZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O6S/c1-25(2,3)39-23(36)31-15-11-38-8-7-13(15)30-21-18(27)12-10-34(24(37)40-26(4,5)6)22(35)17(12)19(32-21)16-9-14(20(28)29)33-41-16/h9,13,15,20,22,35H,7-8,10-11H2,1-6H3,(H,30,32)(H,31,36).
What are the key properties of tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 601.65 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 123232566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).