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

C24H18ClFN10O — CID 162684530

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-5-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-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684530) has the molecular formula C24H18ClFN10O and a molecular weight of 516.93 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-5-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-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 162684530
• Molecular Formula: C24H18ClFN10O
• Molecular Weight: 516.93 g/mol
• Exact Mass: 516.13
• IUPAC Name: (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-5-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]c5ncncc45)[nH]3)N12
• InChI: InChI=1S/C24H18ClFN10O/c25-16-2-4-18(35-11-31-33-34-35)21(22(16)26)12-5-13-1-3-19(36(13)20(37)6-12)24-29-9-17(32-24)14-8-28-23-15(14)7-27-10-30-23/h2,4,6-11,13,19H,1,3,5H2,(H,29,32)(H,27,28,30)/t13-,19+/m1/s1
• InChIKey: JSNGKNZIRNUXEB-YJYMSZOUSA-N
• XLogP: 3.64
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.93
LogP ≤ 5	3.64
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-[5-(7H-pyrrolo[2,3-d]pyrimidin-5-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-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684530) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-5-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-(7H-pyrrolo[2,3-d]pyrimidin-5-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-(7H-pyrrolo[2,3-d]pyrimidin-5-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]c5ncncc45)[nH]3)N12.

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

The InChIKey is JSNGKNZIRNUXEB-YJYMSZOUSA-N. The full InChI is InChI=1S/C24H18ClFN10O/c25-16-2-4-18(35-11-31-33-34-35)21(22(16)26)12-5-13-1-3-19(36(13)20(37)6-12)24-29-9-17(32-24)14-8-28-23-15(14)7-27-10-30-23/h2,4,6-11,13,19H,1,3,5H2,(H,29,32)(H,27,28,30)/t13-,19+/m1/s1.

What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-5-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-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 516.93 g/mol, XLogP of 3.64, 4 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-[5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).