N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide

C31H40FN5O3 — CID 25142788

IUPACN-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccc(F)c(-n2ccnc2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C31H40FN5O3/c1-20(38)36-25(13-21-6-7-24(32)27(14-21)37-11-10-33-19-37)28(39)18-34-26-16-31(8-5-9-31)40-29-23(26)12-22(17-35-29)15-30(2,3)4/h6-7,10-12,14,17,19,25-26,28,34,39H,5,8-9,13,15-16,18H2,1-4H3,(H,36,38)/t25?,26-,28+/m0/s1
InChIKeyFKPRIVGIWXDHMR-ZLEDJERYSA-N
MW549.69 g/mol
LogP4.44
Rot. Bonds9

About N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide

N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 25142788) has the molecular formula C31H40FN5O3 and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID25142788
Molecular FormulaC31H40FN5O3
Molecular Weight549.69 g/mol
Exact Mass549.31
IUPAC NameN-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccc(F)c(-n2ccnc2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C31H40FN5O3/c1-20(38)36-25(13-21-6-7-24(32)27(14-21)37-11-10-33-19-37)28(39)18-34-26-16-31(8-5-9-31)40-29-23(26)12-22(17-35-29)15-30(2,3)4/h6-7,10-12,14,17,19,25-26,28,34,39H,5,8-9,13,15-16,18H2,1-4H3,(H,36,38)/t25?,26-,28+/m0/s1
InChIKeyFKPRIVGIWXDHMR-ZLEDJERYSA-N
XLogP4.44
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide (CID 25142788) is N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1ccc(F)c(-n2ccnc2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is FKPRIVGIWXDHMR-ZLEDJERYSA-N. The full InChI is InChI=1S/C31H40FN5O3/c1-20(38)36-25(13-21-6-7-24(32)27(14-21)37-11-10-33-19-37)28(39)18-34-26-16-31(8-5-9-31)40-29-23(26)12-22(17-35-29)15-30(2,3)4/h6-7,10-12,14,17,19,25-26,28,34,39H,5,8-9,13,15-16,18H2,1-4H3,(H,36,38)/t25?,26-,28+/m0/s1.
What are the key properties of N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 549.69 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 25142788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).