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

C26H19ClF2N10O — CID 162684372

IUPAC(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(1H-imidazol-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](c3ncc(-c4ccnc(-c5ncc[nH]5)c4F)[nH]3)N12
InChIInChI=1S/C26H19ClF2N10O/c27-16-2-4-18(38-12-34-36-37-38)21(23(16)29)13-9-14-1-3-19(39(14)20(40)10-13)25-33-11-17(35-25)15-5-6-30-24(22(15)28)26-31-7-8-32-26/h2,4-8,10-12,14,19H,1,3,9H2,(H,31,32)(H,33,35)/t14-,19+/m1/s1
InChIKeyBTTXHRACOKUMRC-KUHUBIRLSA-N
MW560.96 g/mol
LogP4.29
Rot. Bonds5

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(1H-imidazol-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-[3-fluoro-2-(1H-imidazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684372) has the molecular formula C26H19ClF2N10O and a molecular weight of 560.96 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(1H-imidazol-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-[3-fluoro-2-(1H-imidazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684372
Molecular FormulaC26H19ClF2N10O
Molecular Weight560.96 g/mol
Exact Mass560.14
IUPAC Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(1H-imidazol-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](c3ncc(-c4ccnc(-c5ncc[nH]5)c4F)[nH]3)N12
InChIInChI=1S/C26H19ClF2N10O/c27-16-2-4-18(38-12-34-36-37-38)21(23(16)29)13-9-14-1-3-19(39(14)20(40)10-13)25-33-11-17(35-25)15-5-6-30-24(22(15)28)26-31-7-8-32-26/h2,4-8,10-12,14,19H,1,3,9H2,(H,31,32)(H,33,35)/t14-,19+/m1/s1
InChIKeyBTTXHRACOKUMRC-KUHUBIRLSA-N
XLogP4.29
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.96
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[3-fluoro-2-(1H-imidazol-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-[3-fluoro-2-(1H-imidazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684372) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(1H-imidazol-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-[3-fluoro-2-(1H-imidazol-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-[3-fluoro-2-(1H-imidazol-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](c3ncc(-c4ccnc(-c5ncc[nH]5)c4F)[nH]3)N12.
What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(1H-imidazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is BTTXHRACOKUMRC-KUHUBIRLSA-N. The full InChI is InChI=1S/C26H19ClF2N10O/c27-16-2-4-18(38-12-34-36-37-38)21(23(16)29)13-9-14-1-3-19(39(14)20(40)10-13)25-33-11-17(35-25)15-5-6-30-24(22(15)28)26-31-7-8-32-26/h2,4-8,10-12,14,19H,1,3,9H2,(H,31,32)(H,33,35)/t14-,19+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(1H-imidazol-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-[3-fluoro-2-(1H-imidazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 560.96 g/mol, XLogP of 4.29, 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-[5-[3-fluoro-2-(1H-imidazol-2-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).