(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C27H26ClF2N9O2 — CID 162684340

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684340) has the molecular formula C27H26ClF2N9O2 and a molecular weight of 582.02 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 162684340
• Molecular Formula: C27H26ClF2N9O2
• Molecular Weight: 582.02 g/mol
• Exact Mass: 581.19
• IUPAC Name: (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: CC(C)(CO)Nc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
• InChI: InChI=1S/C27H26ClF2N9O2/c1-27(2,12-40)35-26-23(29)16(7-8-31-26)18-11-32-25(34-18)20-5-3-15-9-14(10-21(41)39(15)20)22-19(38-13-33-36-37-38)6-4-17(28)24(22)30/h4,6-8,10-11,13,15,20,40H,3,5,9,12H2,1-2H3,(H,31,35)(H,32,34)/t15-,20+/m1/s1
• InChIKey: AAECXKAONXCHCZ-QRWLVFNGSA-N
• XLogP: 4.08
• TPSA: 137.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.02
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684340) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CC(C)(CO)Nc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F.

What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is AAECXKAONXCHCZ-QRWLVFNGSA-N. The full InChI is InChI=1S/C27H26ClF2N9O2/c1-27(2,12-40)35-26-23(29)16(7-8-31-26)18-11-32-25(34-18)20-5-3-15-9-14(10-21(41)39(15)20)22-19(38-13-33-36-37-38)6-4-17(28)24(22)30/h4,6-8,10-11,13,15,20,40H,3,5,9,12H2,1-2H3,(H,31,35)(H,32,34)/t15-,20+/m1/s1.

What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 582.02 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).