tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C25H32FN5O6S — CID 71143875

IUPACtert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(-c2ccns2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C25H32FN5O6S/c1-24(2,3)36-22(33)29-15-12-35-10-8-14(15)28-20-18(26)13-11-31(23(34)37-25(4,5)6)21(32)17(13)19(30-20)16-7-9-27-38-16/h7,9,14-15H,8,10-12H2,1-6H3,(H,28,30)(H,29,33)/t14-,15+/m1/s1
InChIKeyZEHGIRJFKQKEQY-CABCVRRESA-N
MW549.63 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(1,2-thiazol-5-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-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 71143875) has the molecular formula C25H32FN5O6S and a molecular weight of 549.63 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-(1,2-thiazol-5-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-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID71143875
Molecular FormulaC25H32FN5O6S
Molecular Weight549.63 g/mol
Exact Mass549.21
IUPAC Nametert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(-c2ccns2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C25H32FN5O6S/c1-24(2,3)36-22(33)29-15-12-35-10-8-14(15)28-20-18(26)13-11-31(23(34)37-25(4,5)6)21(32)17(13)19(30-20)16-7-9-27-38-16/h7,9,14-15H,8,10-12H2,1-6H3,(H,28,30)(H,29,33)/t14-,15+/m1/s1
InChIKeyZEHGIRJFKQKEQY-CABCVRRESA-N
XLogP4.33
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.33
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-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 123539872
tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 71143904
4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid
CID 89310208
tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(2-phenylethyl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 71143903
tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 86727265
tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 147393600
methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 118104442
tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 123658606
tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
CID 67238656
tert-butyl N-[(3S)-4-(4-oxopiperidin-1-yl)oxan-3-yl]carbamate
CID 90290949
tert-butyl N-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 86654736

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-(1,2-thiazol-5-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-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 71143875) is tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(1,2-thiazol-5-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-(1,2-thiazol-5-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-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(-c2ccns2)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-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is ZEHGIRJFKQKEQY-CABCVRRESA-N. The full InChI is InChI=1S/C25H32FN5O6S/c1-24(2,3)36-22(33)29-15-12-35-10-8-14(15)28-20-18(26)13-11-31(23(34)37-25(4,5)6)21(32)17(13)19(30-20)16-7-9-27-38-16/h7,9,14-15H,8,10-12H2,1-6H3,(H,28,30)(H,29,33)/t14-,15+/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-(1,2-thiazol-5-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-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 549.63 g/mol, XLogP of 4.33, 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-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 71143875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).