tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate

C27H28FN5O3 — CID 59320870

IUPACtert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(F)cc4)ccn23)c1
InChIInChI=1S/C27H28FN5O3/c1-27(2,3)36-26(35)30-13-12-29-25(34)32-22-6-4-5-20(15-22)23-17-31-24-16-19(11-14-33(23)24)18-7-9-21(28)10-8-18/h4-11,14-17H,12-13H2,1-3H3,(H,30,35)(H2,29,32,34)
InChIKeyKDPPCAURLIWDKQ-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.45
Rot. Bonds6

About tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate

tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate (PubChem CID 59320870) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate
PubChem CID59320870
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Nametert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(F)cc4)ccn23)c1
InChIInChI=1S/C27H28FN5O3/c1-27(2,3)36-26(35)30-13-12-29-25(34)32-22-6-4-5-20(15-22)23-17-31-24-16-19(11-14-33(23)24)18-7-9-21(28)10-8-18/h4-11,14-17H,12-13H2,1-3H3,(H,30,35)(H2,29,32,34)
InChIKeyKDPPCAURLIWDKQ-UHFFFAOYSA-N
XLogP5.45
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate (CID 59320870) is tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(F)cc4)ccn23)c1.
What is the InChIKey of tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate?
The InChIKey is KDPPCAURLIWDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-27(2,3)36-26(35)30-13-12-29-25(34)32-22-6-4-5-20(15-22)23-17-31-24-16-19(11-14-33(23)24)18-7-9-21(28)10-8-18/h4-11,14-17H,12-13H2,1-3H3,(H,30,35)(H2,29,32,34).
What are the key properties of tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate has a molecular weight of 489.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 59320870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).