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

C25H18ClF2N11O — CID 162684085

IUPAC(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[2-(triazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3nc(-c4ccnc(-n5nccn5)c4)c(F)[nH]3)N12
InChIInChI=1S/C25H18ClF2N11O/c26-16-2-4-17(37-12-30-35-36-37)21(22(16)27)14-9-15-1-3-18(38(15)20(40)11-14)25-33-23(24(28)34-25)13-5-6-29-19(10-13)39-31-7-8-32-39/h2,4-8,10-12,15,18H,1,3,9H2,(H,33,34)/t15-,18+/m1/s1
InChIKeyIVCKSIWFRVUXGC-QAPCUYQASA-N
MW561.94 g/mol
LogP3.48
Rot. Bonds5

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[2-(triazol-2-yl)-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-fluoro-4-[2-(triazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684085) has the molecular formula C25H18ClF2N11O and a molecular weight of 561.94 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[2-(triazol-2-yl)-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-fluoro-4-[2-(triazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684085
Molecular FormulaC25H18ClF2N11O
Molecular Weight561.94 g/mol
Exact Mass561.14
IUPAC Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[2-(triazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3nc(-c4ccnc(-n5nccn5)c4)c(F)[nH]3)N12
InChIInChI=1S/C25H18ClF2N11O/c26-16-2-4-17(37-12-30-35-36-37)21(22(16)27)14-9-15-1-3-18(38(15)20(40)11-14)25-33-23(24(28)34-25)13-5-6-29-19(10-13)39-31-7-8-32-39/h2,4-8,10-12,15,18H,1,3,9H2,(H,33,34)/t15-,18+/m1/s1
InChIKeyIVCKSIWFRVUXGC-QAPCUYQASA-N
XLogP3.48
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.94
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[2-(triazol-2-yl)-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-fluoro-4-[2-(triazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684085) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[2-(triazol-2-yl)-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-fluoro-4-[2-(triazol-2-yl)-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-fluoro-4-[2-(triazol-2-yl)-4-pyridinyl]-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](c3nc(-c4ccnc(-n5nccn5)c4)c(F)[nH]3)N12.
What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[2-(triazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is IVCKSIWFRVUXGC-QAPCUYQASA-N. The full InChI is InChI=1S/C25H18ClF2N11O/c26-16-2-4-17(37-12-30-35-36-37)21(22(16)27)14-9-15-1-3-18(38(15)20(40)11-14)25-33-23(24(28)34-25)13-5-6-29-19(10-13)39-31-7-8-32-39/h2,4-8,10-12,15,18H,1,3,9H2,(H,33,34)/t15-,18+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[2-(triazol-2-yl)-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-fluoro-4-[2-(triazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 561.94 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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-fluoro-4-[2-(triazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).