tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate

C29H32BrF2N5O3 — CID 150420203

IUPACtert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate
SMILESC[C@@H](CCCn1cnc2cnc3ccc(Br)cc3c21)Oc1ncc(F)cc1[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H32BrF2N5O3/c1-17(6-5-9-36-16-35-24-14-33-23-8-7-18(30)10-21(23)26(24)36)39-27-22(11-19(31)13-34-27)25-12-20(32)15-37(25)28(38)40-29(2,3)4/h7-8,10-11,13-14,16-17,20,25H,5-6,9,12,15H2,1-4H3/t17-,20-,25+/m0/s1
InChIKeyHHPOWRXBNXURDH-APJQNUAFSA-N
MW616.51 g/mol
LogP7.15
Rot. Bonds7

About tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 150420203) has the molecular formula C29H32BrF2N5O3 and a molecular weight of 616.51 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID150420203
Molecular FormulaC29H32BrF2N5O3
Molecular Weight616.51 g/mol
Exact Mass615.17
IUPAC Nametert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate
SMILESC[C@@H](CCCn1cnc2cnc3ccc(Br)cc3c21)Oc1ncc(F)cc1[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H32BrF2N5O3/c1-17(6-5-9-36-16-35-24-14-33-23-8-7-18(30)10-21(23)26(24)36)39-27-22(11-19(31)13-34-27)25-12-20(32)15-37(25)28(38)40-29(2,3)4/h7-8,10-11,13-14,16-17,20,25H,5-6,9,12,15H2,1-4H3/t17-,20-,25+/m0/s1
InChIKeyHHPOWRXBNXURDH-APJQNUAFSA-N
XLogP7.15
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.51
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate (CID 150420203) is tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate is C[C@@H](CCCn1cnc2cnc3ccc(Br)cc3c21)Oc1ncc(F)cc1[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is HHPOWRXBNXURDH-APJQNUAFSA-N. The full InChI is InChI=1S/C29H32BrF2N5O3/c1-17(6-5-9-36-16-35-24-14-33-23-8-7-18(30)10-21(23)26(24)36)39-27-22(11-19(31)13-34-27)25-12-20(32)15-37(25)28(38)40-29(2,3)4/h7-8,10-11,13-14,16-17,20,25H,5-6,9,12,15H2,1-4H3/t17-,20-,25+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 616.51 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromoimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 150420203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).