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

C27H26ClF2N9O2 — CID 162684362

IUPAC(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)(O)CNc1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]c2F)c1F
InChIInChI=1S/C27H26ClF2N9O2/c1-27(2,41)12-32-26-22(29)17(7-8-31-26)23-24(30)35-25(34-23)20-6-4-16-9-14(10-21(40)39(16)20)18-11-15(28)3-5-19(18)38-13-33-36-37-38/h3,5,7-8,10-11,13,16,20,41H,4,6,9,12H2,1-2H3,(H,31,32)(H,34,35)/t16-,20+/m1/s1
InChIKeyFAHGWDZMXOZASA-UZLBHIALSA-N
MW582.02 g/mol
LogP4.08
Rot. Bonds7

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

(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684362) has the molecular formula C27H26ClF2N9O2 and a molecular weight of 582.02 g/mol. Its IUPAC name is (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684362
Molecular FormulaC27H26ClF2N9O2
Molecular Weight582.02 g/mol
Exact Mass581.19
IUPAC Name(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)(O)CNc1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]c2F)c1F
InChIInChI=1S/C27H26ClF2N9O2/c1-27(2,41)12-32-26-22(29)17(7-8-31-26)23-24(30)35-25(34-23)20-6-4-16-9-14(10-21(40)39(16)20)18-11-15(28)3-5-19(18)38-13-33-36-37-38/h3,5,7-8,10-11,13,16,20,41H,4,6,9,12H2,1-2H3,(H,31,32)(H,34,35)/t16-,20+/m1/s1
InChIKeyFAHGWDZMXOZASA-UZLBHIALSA-N
XLogP4.08
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.02
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-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 (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684362) is (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CC(C)(O)CNc1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]c2F)c1F.
What is the InChIKey of (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is FAHGWDZMXOZASA-UZLBHIALSA-N. The full InChI is InChI=1S/C27H26ClF2N9O2/c1-27(2,41)12-32-26-22(29)17(7-8-31-26)23-24(30)35-25(34-23)20-6-4-16-9-14(10-21(40)39(16)20)18-11-15(28)3-5-19(18)38-13-33-36-37-38/h3,5,7-8,10-11,13,16,20,41H,4,6,9,12H2,1-2H3,(H,31,32)(H,34,35)/t16-,20+/m1/s1.
What are the key properties of (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 582.02 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).