tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate

C32H32FN7O2 — CID 178069494

IUPACtert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)nc3cnc4ccc(-c5cc(Nc6ccccn6)ncc5F)cc4c32)C1
InChIInChI=1S/C32H32FN7O2/c1-32(2,3)42-31(41)39-13-11-21(18-39)40-29-23-14-20(9-10-25(23)35-17-26(29)37-30(40)19-7-8-19)22-15-28(36-16-24(22)33)38-27-6-4-5-12-34-27/h4-6,9-10,12,14-17,19,21H,7-8,11,13,18H2,1-3H3,(H,34,36,38)/t21-/m1/s1
InChIKeyPGIFBMYNDWBWAQ-OAQYLSRUSA-N
MW565.65 g/mol
LogP6.98
Rot. Bonds5

About tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 178069494) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate
PubChem CID178069494
Molecular FormulaC32H32FN7O2
Molecular Weight565.65 g/mol
Exact Mass565.26
IUPAC Nametert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)nc3cnc4ccc(-c5cc(Nc6ccccn6)ncc5F)cc4c32)C1
InChIInChI=1S/C32H32FN7O2/c1-32(2,3)42-31(41)39-13-11-21(18-39)40-29-23-14-20(9-10-25(23)35-17-26(29)37-30(40)19-7-8-19)22-15-28(36-16-24(22)33)38-27-6-4-5-12-34-27/h4-6,9-10,12,14-17,19,21H,7-8,11,13,18H2,1-3H3,(H,34,36,38)/t21-/m1/s1
InChIKeyPGIFBMYNDWBWAQ-OAQYLSRUSA-N
XLogP6.98
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 178069473
tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 144847127
tert-butyl (3R)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;methane
CID 162087529
tert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 86716694
tert-butyl 4-[2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 110269760
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-2-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281099
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 129067461
tert-butyl (3R)-3-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 90288629
tert-butyl 3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 130247405
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate (CID 178069494) is tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)nc3cnc4ccc(-c5cc(Nc6ccccn6)ncc5F)cc4c32)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is PGIFBMYNDWBWAQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H32FN7O2/c1-32(2,3)42-31(41)39-13-11-21(18-39)40-29-23-14-20(9-10-25(23)35-17-26(29)37-30(40)19-7-8-19)22-15-28(36-16-24(22)33)38-27-6-4-5-12-34-27/h4-6,9-10,12,14-17,19,21H,7-8,11,13,18H2,1-3H3,(H,34,36,38)/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 565.65 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-cyclopropyl-8-[5-fluoro-2-(pyridin-2-ylamino)-4-pyridinyl]imidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178069494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).