N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide

C33H44FN5O4S — CID 25142005

IUPACN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide
SMILESCNc1nc(CC(C)(C)C)cc2c1OC1(CCC1)C[C@@H]2NC[C@@H](O)[C@H](Cc1ccc(F)c(-c2nccs2)c1)NC(=O)COC
InChIInChI=1S/C33H44FN5O4S/c1-32(2,3)16-21-15-23-26(17-33(9-6-10-33)43-29(23)30(35-4)38-21)37-18-27(40)25(39-28(41)19-42-5)14-20-7-8-24(34)22(13-20)31-36-11-12-44-31/h7-8,11-13,15,25-27,37,40H,6,9-10,14,16-19H2,1-5H3,(H,35,38)(H,39,41)/t25-,26-,27+/m0/s1
InChIKeyLCZVJGOMPOVERX-GMQQYTKMSA-N
MW625.81 g/mol
LogP5.05
Rot. Bonds12

About N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide (PubChem CID 25142005) has the molecular formula C33H44FN5O4S and a molecular weight of 625.81 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide
PubChem CID25142005
Molecular FormulaC33H44FN5O4S
Molecular Weight625.81 g/mol
Exact Mass625.31
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide
SMILESCNc1nc(CC(C)(C)C)cc2c1OC1(CCC1)C[C@@H]2NC[C@@H](O)[C@H](Cc1ccc(F)c(-c2nccs2)c1)NC(=O)COC
InChIInChI=1S/C33H44FN5O4S/c1-32(2,3)16-21-15-23-26(17-33(9-6-10-33)43-29(23)30(35-4)38-21)37-18-27(40)25(39-28(41)19-42-5)14-20-7-8-24(34)22(13-20)31-36-11-12-44-31/h7-8,11-13,15,25-27,37,40H,6,9-10,14,16-19H2,1-5H3,(H,35,38)(H,39,41)/t25-,26-,27+/m0/s1
InChIKeyLCZVJGOMPOVERX-GMQQYTKMSA-N
XLogP5.05
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide (CID 25142005) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide is CNc1nc(CC(C)(C)C)cc2c1OC1(CCC1)C[C@@H]2NC[C@@H](O)[C@H](Cc1ccc(F)c(-c2nccs2)c1)NC(=O)COC.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide?
The InChIKey is LCZVJGOMPOVERX-GMQQYTKMSA-N. The full InChI is InChI=1S/C33H44FN5O4S/c1-32(2,3)16-21-15-23-26(17-33(9-6-10-33)43-29(23)30(35-4)38-21)37-18-27(40)25(39-28(41)19-42-5)14-20-7-8-24(34)22(13-20)31-36-11-12-44-31/h7-8,11-13,15,25-27,37,40H,6,9-10,14,16-19H2,1-5H3,(H,35,38)(H,39,41)/t25-,26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide?
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide has a molecular weight of 625.81 g/mol, XLogP of 5.05, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 25142005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).