(4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one

C23H25ClFN7O3 — CID 162747937

IUPAC(4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1c1ccc2cnc(Nc3cnn([C@@H]4CCN(C5COC5)C[C@H]4F)c3Cl)nc2c1
InChIInChI=1S/C23H25ClFN7O3/c1-13-10-35-23(33)31(13)15-3-2-14-7-26-22(28-18(14)6-15)29-19-8-27-32(21(19)24)20-4-5-30(9-17(20)25)16-11-34-12-16/h2-3,6-8,13,16-17,20H,4-5,9-12H2,1H3,(H,26,28,29)/t13-,17+,20+/m0/s1
InChIKeyLPGSMVJFFBHYLZ-WSXQUGQNSA-N
MW501.95 g/mol
LogP3.55
Rot. Bonds5

About (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 162747937) has the molecular formula C23H25ClFN7O3 and a molecular weight of 501.95 g/mol. Its IUPAC name is (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID162747937
Molecular FormulaC23H25ClFN7O3
Molecular Weight501.95 g/mol
Exact Mass501.17
IUPAC Name(4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1c1ccc2cnc(Nc3cnn([C@@H]4CCN(C5COC5)C[C@H]4F)c3Cl)nc2c1
InChIInChI=1S/C23H25ClFN7O3/c1-13-10-35-23(33)31(13)15-3-2-14-7-26-22(28-18(14)6-15)29-19-8-27-32(21(19)24)20-4-5-30(9-17(20)25)16-11-34-12-16/h2-3,6-8,13,16-17,20H,4-5,9-12H2,1H3,(H,26,28,29)/t13-,17+,20+/m0/s1
InChIKeyLPGSMVJFFBHYLZ-WSXQUGQNSA-N
XLogP3.55
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one (CID 162747937) is (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1COC(=O)N1c1ccc2cnc(Nc3cnn([C@@H]4CCN(C5COC5)C[C@H]4F)c3Cl)nc2c1.
What is the InChIKey of (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is LPGSMVJFFBHYLZ-WSXQUGQNSA-N. The full InChI is InChI=1S/C23H25ClFN7O3/c1-13-10-35-23(33)31(13)15-3-2-14-7-26-22(28-18(14)6-15)29-19-8-27-32(21(19)24)20-4-5-30(9-17(20)25)16-11-34-12-16/h2-3,6-8,13,16-17,20H,4-5,9-12H2,1H3,(H,26,28,29)/t13-,17+,20+/m0/s1.
What are the key properties of (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 501.95 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 162747937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).