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

C23H17ClF4N8O — CID 162684711

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-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-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684711) has the molecular formula C23H17ClF4N8O and a molecular weight of 532.89 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-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-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 162684711
• Molecular Formula: C23H17ClF4N8O
• Molecular Weight: 532.89 g/mol
• Exact Mass: 532.11
• IUPAC Name: (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4c[nH]cc4C(F)(F)F)[nH]3)N12
• InChI: InChI=1S/C23H17ClF4N8O/c24-15-2-4-17(35-10-31-33-34-35)20(21(15)25)11-5-12-1-3-18(36(12)19(37)6-11)22-30-9-16(32-22)13-7-29-8-14(13)23(26,27)28/h2,4,6-10,12,18,29H,1,3,5H2,(H,30,32)/t12-,18+/m1/s1
• InChIKey: AQJXAFPWULDCCN-XIKOKIGWSA-N
• XLogP: 4.71
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.89
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-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-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684711) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-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-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-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-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4c[nH]cc4C(F)(F)F)[nH]3)N12.

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

The InChIKey is AQJXAFPWULDCCN-XIKOKIGWSA-N. The full InChI is InChI=1S/C23H17ClF4N8O/c24-15-2-4-17(35-10-31-33-34-35)20(21(15)25)11-5-12-1-3-18(36(12)19(37)6-11)22-30-9-16(32-22)13-7-29-8-14(13)23(26,27)28/h2,4,6-10,12,18,29H,1,3,5H2,(H,30,32)/t12-,18+/m1/s1.

What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-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-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 532.89 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-[4-(trifluoromethyl)-1H-pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).