benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate

C25H27F2N5O5S — CID 118178931

IUPACbenzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate
SMILESC[C@]1(N2Cc3cn(S(=O)(=O)NC(=O)OCc4ccccc4)nc3C2)CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIInChI=1S/C25H27F2N5O5S/c1-25(10-21(28)23(37-15-25)19-9-18(26)7-8-20(19)27)31-11-17-12-32(29-22(17)13-31)38(34,35)30-24(33)36-14-16-5-3-2-4-6-16/h2-9,12,21,23H,10-11,13-15,28H2,1H3,(H,30,33)/t21-,23+,25+/m0/s1
InChIKeyRJRSBNKFWNMOBT-QQKQFIJSSA-N
MW547.58 g/mol
LogP2.74
Rot. Bonds6

About benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate

benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate (PubChem CID 118178931) has the molecular formula C25H27F2N5O5S and a molecular weight of 547.58 g/mol. Its IUPAC name is benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate
PubChem CID118178931
Molecular FormulaC25H27F2N5O5S
Molecular Weight547.58 g/mol
Exact Mass547.17
IUPAC Namebenzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate
SMILESC[C@]1(N2Cc3cn(S(=O)(=O)NC(=O)OCc4ccccc4)nc3C2)CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIInChI=1S/C25H27F2N5O5S/c1-25(10-21(28)23(37-15-25)19-9-18(26)7-8-20(19)27)31-11-17-12-32(29-22(17)13-31)38(34,35)30-24(33)36-14-16-5-3-2-4-6-16/h2-9,12,21,23H,10-11,13-15,28H2,1H3,(H,30,33)/t21-,23+,25+/m0/s1
InChIKeyRJRSBNKFWNMOBT-QQKQFIJSSA-N
XLogP2.74
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate?
The IUPAC name of benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate (CID 118178931) is benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate.
What is the SMILES notation for benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate?
The canonical SMILES for benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate is C[C@]1(N2Cc3cn(S(=O)(=O)NC(=O)OCc4ccccc4)nc3C2)CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1.
What is the InChIKey of benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate?
The InChIKey is RJRSBNKFWNMOBT-QQKQFIJSSA-N. The full InChI is InChI=1S/C25H27F2N5O5S/c1-25(10-21(28)23(37-15-25)19-9-18(26)7-8-20(19)27)31-11-17-12-32(29-22(17)13-31)38(34,35)30-24(33)36-14-16-5-3-2-4-6-16/h2-9,12,21,23H,10-11,13-15,28H2,1H3,(H,30,33)/t21-,23+,25+/m0/s1.
What are the key properties of benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate?
benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate has a molecular weight of 547.58 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate is sourced from PubChem (CID 118178931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).