(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide

C₂₈H₃₃FN₄O₃S — CID 161321195

About (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide

(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide (PubChem CID 161321195) has the molecular formula C₂₈H₃₃FN₄O₃S and a molecular weight of 524.66 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide
• PubChem CID: 161321195
• Molecular Formula: C₂₈H₃₃FN₄O₃S
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)nccc2s1)C1CCOCC1
• InChI: InChI=1S/C28H33FN4O3S/c1-3-17(2)26(34)31-24(19-11-15-36-16-12-19)28(35)33-14-4-5-21(33)27-32-25-22(37-27)10-13-30-23(25)18-6-8-20(29)9-7-18/h6-10,13,17,19,21,24H,3-5,11-12,14-16H2,1-2H3,(H,31,34)/t17-,21+,24+/m1/s1
• InChIKey: BMOPGAOEEMNOCR-GQOCTPOGSA-N
• XLogP: 5.12
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide (CID 161321195) is (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)nccc2s1)C1CCOCC1.

What is the InChIKey of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide?

The InChIKey is BMOPGAOEEMNOCR-GQOCTPOGSA-N. The full InChI is InChI=1S/C28H33FN4O3S/c1-3-17(2)26(34)31-24(19-11-15-36-16-12-19)28(35)33-14-4-5-21(33)27-32-25-22(37-27)10-13-30-23(25)18-6-8-20(29)9-7-18/h6-10,13,17,19,21,24H,3-5,11-12,14-16H2,1-2H3,(H,31,34)/t17-,21+,24+/m1/s1.

What are the key properties of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide?

(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide has a molecular weight of 524.66 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 161321195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161321195 — identifiers, structure, computed properties (public domain)

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