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

C24H20Cl2FN9O — CID 169058618

IUPAC(3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC1C[C@@H](c2ncc(-c3ccc(N)nc3Cl)[nH]2)N2C(=O)C=C(c3c(-n4cnnn4)ccc(Cl)c3F)CC12
InChIInChI=1S/C24H20Cl2FN9O/c1-11-6-18(24-29-9-15(31-24)13-2-5-19(28)32-23(13)26)36-17(11)7-12(8-20(36)37)21-16(35-10-30-33-34-35)4-3-14(25)22(21)27/h2-5,8-11,17-18H,6-7H2,1H3,(H2,28,32)(H,29,31)/t11?,17?,18-/m0/s1
InChIKeyQUCMMIZCVDZRRO-WICREQFHSA-N
MW540.39 g/mol
LogP4.24
Rot. Bonds4

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

(3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169058618) has the molecular formula C24H20Cl2FN9O and a molecular weight of 540.39 g/mol. Its IUPAC name is (3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID169058618
Molecular FormulaC24H20Cl2FN9O
Molecular Weight540.39 g/mol
Exact Mass539.12
IUPAC Name(3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC1C[C@@H](c2ncc(-c3ccc(N)nc3Cl)[nH]2)N2C(=O)C=C(c3c(-n4cnnn4)ccc(Cl)c3F)CC12
InChIInChI=1S/C24H20Cl2FN9O/c1-11-6-18(24-29-9-15(31-24)13-2-5-19(28)32-23(13)26)36-17(11)7-12(8-20(36)37)21-16(35-10-30-33-34-35)4-3-14(25)22(21)27/h2-5,8-11,17-18H,6-7H2,1H3,(H2,28,32)(H,29,31)/t11?,17?,18-/m0/s1
InChIKeyQUCMMIZCVDZRRO-WICREQFHSA-N
XLogP4.24
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.39
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-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)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169058618) is (3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CC1C[C@@H](c2ncc(-c3ccc(N)nc3Cl)[nH]2)N2C(=O)C=C(c3c(-n4cnnn4)ccc(Cl)c3F)CC12.
What is the InChIKey of (3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is QUCMMIZCVDZRRO-WICREQFHSA-N. The full InChI is InChI=1S/C24H20Cl2FN9O/c1-11-6-18(24-29-9-15(31-24)13-2-5-19(28)32-23(13)26)36-17(11)7-12(8-20(36)37)21-16(35-10-30-33-34-35)4-3-14(25)22(21)27/h2-5,8-11,17-18H,6-7H2,1H3,(H2,28,32)(H,29,31)/t11?,17?,18-/m0/s1.
What are the key properties of (3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 540.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169058618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).