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

C29H31BrF3N5O3 — CID 152518931

IUPACtert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromo-2-fluoroimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate
SMILESC[C@@H](CCCn1c(F)nc2cnc3ccc(Br)cc3c21)Oc1ncc(F)cc1[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H31BrF3N5O3/c1-16(6-5-9-37-25-20-10-17(30)7-8-22(20)34-14-23(25)36-27(37)33)40-26-21(11-18(31)13-35-26)24-12-19(32)15-38(24)28(39)41-29(2,3)4/h7-8,10-11,13-14,16,19,24H,5-6,9,12,15H2,1-4H3/t16-,19-,24+/m0/s1
InChIKeyYHCQHGTXPVGOPW-TVVUZDRGSA-N
MW634.50 g/mol
LogP7.29
Rot. Bonds7

About tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromo-2-fluoroimidazo[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-bromo-2-fluoroimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 152518931) has the molecular formula C29H31BrF3N5O3 and a molecular weight of 634.50 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromo-2-fluoroimidazo[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-bromo-2-fluoroimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID152518931
Molecular FormulaC29H31BrF3N5O3
Molecular Weight634.50 g/mol
Exact Mass633.16
IUPAC Nametert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromo-2-fluoroimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate
SMILESC[C@@H](CCCn1c(F)nc2cnc3ccc(Br)cc3c21)Oc1ncc(F)cc1[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H31BrF3N5O3/c1-16(6-5-9-37-25-20-10-17(30)7-8-22(20)34-14-23(25)36-27(37)33)40-26-21(11-18(31)13-35-26)24-12-19(32)15-38(24)28(39)41-29(2,3)4/h7-8,10-11,13-14,16,19,24H,5-6,9,12,15H2,1-4H3/t16-,19-,24+/m0/s1
InChIKeyYHCQHGTXPVGOPW-TVVUZDRGSA-N
XLogP7.29
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.50
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromo-2-fluoroimidazo[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-bromo-2-fluoroimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate (CID 152518931) is tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromo-2-fluoroimidazo[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-bromo-2-fluoroimidazo[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-bromo-2-fluoroimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate is C[C@@H](CCCn1c(F)nc2cnc3ccc(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-bromo-2-fluoroimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is YHCQHGTXPVGOPW-TVVUZDRGSA-N. The full InChI is InChI=1S/C29H31BrF3N5O3/c1-16(6-5-9-37-25-20-10-17(30)7-8-22(20)34-14-23(25)36-27(37)33)40-26-21(11-18(31)13-35-26)24-12-19(32)15-38(24)28(39)41-29(2,3)4/h7-8,10-11,13-14,16,19,24H,5-6,9,12,15H2,1-4H3/t16-,19-,24+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-[2-[(2S)-5-(8-bromo-2-fluoroimidazo[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-bromo-2-fluoroimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 634.50 g/mol, XLogP of 7.29, 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-bromo-2-fluoroimidazo[4,5-c]quinolin-1-yl)pentan-2-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 152518931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).