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

C25H19ClFN9O — CID 169058497

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrrolo[2,3-c]pyridin-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-(1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169058497) has the molecular formula C25H19ClFN9O and a molecular weight of 515.94 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrrolo[2,3-c]pyridin-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-(1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 169058497
• Molecular Formula: C25H19ClFN9O
• Molecular Weight: 515.94 g/mol
• Exact Mass: 515.14
• IUPAC Name: (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrrolo[2,3-c]pyridin-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]c5cnccc45)[nH]3)N12
• InChI: InChI=1S/C25H19ClFN9O/c26-17-2-4-20(35-12-31-33-34-35)23(24(17)27)13-7-14-1-3-21(36(14)22(37)8-13)25-30-11-19(32-25)16-9-29-18-10-28-6-5-15(16)18/h2,4-6,8-12,14,21,29H,1,3,7H2,(H,30,32)/t14-,21+/m1/s1
• InChIKey: MUESRVUQXGVTLF-SZNDQCEHSA-N
• XLogP: 4.24
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.94
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrrolo[2,3-c]pyridin-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-(1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169058497) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrrolo[2,3-c]pyridin-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-(1H-pyrrolo[2,3-c]pyridin-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-(1H-pyrrolo[2,3-c]pyridin-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]c5cnccc45)[nH]3)N12.

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

The InChIKey is MUESRVUQXGVTLF-SZNDQCEHSA-N. The full InChI is InChI=1S/C25H19ClFN9O/c26-17-2-4-20(35-12-31-33-34-35)23(24(17)27)13-7-14-1-3-21(36(14)22(37)8-13)25-30-11-19(32-25)16-9-29-18-10-28-6-5-15(16)18/h2,4-6,8-12,14,21,29H,1,3,7H2,(H,30,32)/t14-,21+/m1/s1.

What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrrolo[2,3-c]pyridin-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-(1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 515.94 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169058497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).