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

C24H18ClFN10O — CID 169058557

IUPAC(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-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(-c4ccnc5[nH]ncc45)[nH]3)N12
InChIInChI=1S/C24H18ClFN10O/c25-16-2-4-18(35-11-30-33-34-35)21(22(16)26)12-7-13-1-3-19(36(13)20(37)8-12)24-28-10-17(31-24)14-5-6-27-23-15(14)9-29-32-23/h2,4-6,8-11,13,19H,1,3,7H2,(H,28,31)(H,27,29,32)/t13-,19+/m1/s1
InChIKeyYCWWFFYCUWADJG-YJYMSZOUSA-N
MW516.93 g/mol
LogP3.64
Rot. Bonds4

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrazolo[3,4-b]pyridin-4-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-pyrazolo[3,4-b]pyridin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169058557) has the molecular formula C24H18ClFN10O and a molecular weight of 516.93 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrazolo[3,4-b]pyridin-4-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-pyrazolo[3,4-b]pyridin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID169058557
Molecular FormulaC24H18ClFN10O
Molecular Weight516.93 g/mol
Exact Mass516.13
IUPAC Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-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(-c4ccnc5[nH]ncc45)[nH]3)N12
InChIInChI=1S/C24H18ClFN10O/c25-16-2-4-18(35-11-30-33-34-35)21(22(16)26)12-7-13-1-3-19(36(13)20(37)8-12)24-28-10-17(31-24)14-5-6-27-23-15(14)9-29-32-23/h2,4-6,8-11,13,19H,1,3,7H2,(H,28,31)(H,27,29,32)/t13-,19+/m1/s1
InChIKeyYCWWFFYCUWADJG-YJYMSZOUSA-N
XLogP3.64
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.93
LogP ≤ 53.64
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-(1H-pyrazolo[3,4-b]pyridin-4-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-pyrazolo[3,4-b]pyridin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169058557) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrazolo[3,4-b]pyridin-4-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-pyrazolo[3,4-b]pyridin-4-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-pyrazolo[3,4-b]pyridin-4-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(-c4ccnc5[nH]ncc45)[nH]3)N12.
What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is YCWWFFYCUWADJG-YJYMSZOUSA-N. The full InChI is InChI=1S/C24H18ClFN10O/c25-16-2-4-18(35-11-30-33-34-35)21(22(16)26)12-7-13-1-3-19(36(13)20(37)8-12)24-28-10-17(31-24)14-5-6-27-23-15(14)9-29-32-23/h2,4-6,8-11,13,19H,1,3,7H2,(H,28,31)(H,27,29,32)/t13-,19+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-pyrazolo[3,4-b]pyridin-4-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-pyrazolo[3,4-b]pyridin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 516.93 g/mol, XLogP of 3.64, 4 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-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169058557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).