(7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

C32H38FN7O2S — CID 155320502

IUPAC(7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN4CCC(O)CC4)c4cnc(-c5ccnnc5)c(F)c4)nc3cc2C1
InChIInChI=1S/C32H38FN7O2S/c1-32(2,3)22-4-5-25-20(14-22)16-27-30(38-25)43-31(39-27)29(42)37-26(9-13-40-11-7-23(41)8-12-40)21-15-24(33)28(34-17-21)19-6-10-35-36-18-19/h6,10,15-18,22-23,26,41H,4-5,7-9,11-14H2,1-3H3,(H,37,42)/t22-,26+/m0/s1
InChIKeyXBUFJVGPDTWGDB-BKMJKUGQSA-N
MW603.77 g/mol
LogP5.15
Rot. Bonds7

About (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

(7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 155320502) has the molecular formula C32H38FN7O2S and a molecular weight of 603.77 g/mol. Its IUPAC name is (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID155320502
Molecular FormulaC32H38FN7O2S
Molecular Weight603.77 g/mol
Exact Mass603.28
IUPAC Name(7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN4CCC(O)CC4)c4cnc(-c5ccnnc5)c(F)c4)nc3cc2C1
InChIInChI=1S/C32H38FN7O2S/c1-32(2,3)22-4-5-25-20(14-22)16-27-30(38-25)43-31(39-27)29(42)37-26(9-13-40-11-7-23(41)8-12-40)21-15-24(33)28(34-17-21)19-6-10-35-36-18-19/h6,10,15-18,22-23,26,41H,4-5,7-9,11-14H2,1-3H3,(H,37,42)/t22-,26+/m0/s1
InChIKeyXBUFJVGPDTWGDB-BKMJKUGQSA-N
XLogP5.15
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The IUPAC name of (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 155320502) is (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.
What is the SMILES notation for (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The canonical SMILES for (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN4CCC(O)CC4)c4cnc(-c5ccnnc5)c(F)c4)nc3cc2C1.
What is the InChIKey of (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is XBUFJVGPDTWGDB-BKMJKUGQSA-N. The full InChI is InChI=1S/C32H38FN7O2S/c1-32(2,3)22-4-5-25-20(14-22)16-27-30(38-25)43-31(39-27)29(42)37-26(9-13-40-11-7-23(41)8-12-40)21-15-24(33)28(34-17-21)19-6-10-35-36-18-19/h6,10,15-18,22-23,26,41H,4-5,7-9,11-14H2,1-3H3,(H,37,42)/t22-,26+/m0/s1.
What are the key properties of (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
(7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 603.77 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 155320502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).