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

C25H18ClF2N11O — CID 162684067

IUPAC(3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-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](c3ncc(-c4ccnc(-n5ccnn5)c4F)[nH]3)N12
InChIInChI=1S/C25H18ClF2N11O/c26-16-2-4-18(38-12-32-34-36-38)21(23(16)28)13-9-14-1-3-19(39(14)20(40)10-13)24-30-11-17(33-24)15-5-6-29-25(22(15)27)37-8-7-31-35-37/h2,4-8,10-12,14,19H,1,3,9H2,(H,30,33)/t14-,19-/m1/s1
InChIKeyJABFICNTUQQBIE-AUUYWEPGSA-N
MW561.94 g/mol
LogP3.48
Rot. Bonds5

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

(3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684067) has the molecular formula C25H18ClF2N11O and a molecular weight of 561.94 g/mol. Its IUPAC name is (3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684067
Molecular FormulaC25H18ClF2N11O
Molecular Weight561.94 g/mol
Exact Mass561.14
IUPAC Name(3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-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](c3ncc(-c4ccnc(-n5ccnn5)c4F)[nH]3)N12
InChIInChI=1S/C25H18ClF2N11O/c26-16-2-4-18(38-12-32-34-36-38)21(23(16)28)13-9-14-1-3-19(39(14)20(40)10-13)24-30-11-17(33-24)15-5-6-29-25(22(15)27)37-8-7-31-35-37/h2,4-8,10-12,14,19H,1,3,9H2,(H,30,33)/t14-,19-/m1/s1
InChIKeyJABFICNTUQQBIE-AUUYWEPGSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684067) is (3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-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](c3ncc(-c4ccnc(-n5ccnn5)c4F)[nH]3)N12.
What is the InChIKey of (3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is JABFICNTUQQBIE-AUUYWEPGSA-N. The full InChI is InChI=1S/C25H18ClF2N11O/c26-16-2-4-18(38-12-32-34-36-38)21(23(16)28)13-9-14-1-3-19(39(14)20(40)10-13)24-30-11-17(33-24)15-5-6-29-25(22(15)27)37-8-7-31-35-37/h2,4-8,10-12,14,19H,1,3,9H2,(H,30,33)/t14-,19-/m1/s1.
What are the key properties of (3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-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 (3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(triazol-1-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).