tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate

C22H24FN5O5 — CID 169329640

IUPACtert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(F)cc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)C1
InChIInChI=1S/C22H24FN5O5/c1-22(2,3)33-21(32)25-12-6-7-27(10-12)14-5-4-11(23)8-15(14)28-16(29)9-13-17(18(28)24)20(31)26-19(13)30/h4-5,8-9,12H,6-7,10,24H2,1-3H3,(H,25,32)(H,26,30,31)
InChIKeySQFGAMQXWPQVQZ-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.55
Rot. Bonds3

About tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate (PubChem CID 169329640) has the molecular formula C22H24FN5O5 and a molecular weight of 457.46 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
PubChem CID169329640
Molecular FormulaC22H24FN5O5
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Nametert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(F)cc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)C1
InChIInChI=1S/C22H24FN5O5/c1-22(2,3)33-21(32)25-12-6-7-27(10-12)14-5-4-11(23)8-15(14)28-16(29)9-13-17(18(28)24)20(31)26-19(13)30/h4-5,8-9,12H,6-7,10,24H2,1-3H3,(H,25,32)(H,26,30,31)
InChIKeySQFGAMQXWPQVQZ-UHFFFAOYSA-N
XLogP1.55
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 168518281
tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169329740
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 168522528
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
CID 169328793
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate (CID 169329640) is tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(F)cc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)C1.
What is the InChIKey of tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SQFGAMQXWPQVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O5/c1-22(2,3)33-21(32)25-12-6-7-27(10-12)14-5-4-11(23)8-15(14)28-16(29)9-13-17(18(28)24)20(31)26-19(13)30/h4-5,8-9,12H,6-7,10,24H2,1-3H3,(H,25,32)(H,26,30,31).
What are the key properties of tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 457.46 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 169329640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).