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

C25H21ClF2N8O2 — CID 162684314

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684314) has the molecular formula C25H21ClF2N8O2 and a molecular weight of 538.95 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 162684314
• Molecular Formula: C25H21ClF2N8O2
• Molecular Weight: 538.95 g/mol
• Exact Mass: 538.14
• IUPAC Name: (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: Cc1[nH]c([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)nc1-c1ccnc(CO)c1F
• InChI: InChI=1S/C25H21ClF2N8O2/c1-12-24(15-6-7-29-17(10-37)22(15)27)32-25(31-12)19-4-2-14-8-13(9-20(38)36(14)19)21-18(35-11-30-33-34-35)5-3-16(26)23(21)28/h3,5-7,9,11,14,19,37H,2,4,8,10H2,1H3,(H,31,32)/t14-,19+/m1/s1
• InChIKey: ASMYEURNFQLBPE-KUHUBIRLSA-N
• XLogP: 3.70
• TPSA: 125.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.95
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684314) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Cc1[nH]c([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)nc1-c1ccnc(CO)c1F.

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

The InChIKey is ASMYEURNFQLBPE-KUHUBIRLSA-N. The full InChI is InChI=1S/C25H21ClF2N8O2/c1-12-24(15-6-7-29-17(10-37)22(15)27)32-25(31-12)19-4-2-14-8-13(9-20(38)36(14)19)21-18(35-11-30-33-34-35)5-3-16(26)23(21)28/h3,5-7,9,11,14,19,37H,2,4,8,10H2,1H3,(H,31,32)/t14-,19+/m1/s1.

What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 538.95 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).