(2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one

C27H22ClFN10O — CID 163809571

IUPAC(2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one
SMILESC[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N)nn(C)c3c2)c(F)[nH]1
InChIInChI=1S/C27H22ClFN10O/c1-13-7-17-8-15(19-11-16(28)4-6-20(19)38-12-31-35-36-38)10-22(40)39(17)24(13)27-32-23(25(29)33-27)14-3-5-18-21(9-14)37(2)34-26(18)30/h3-6,8-13,24H,7H2,1-2H3,(H2,30,34)(H,32,33)/t13-,24-/m0/s1
InChIKeyNMBGJCYUSHPHQT-RZFZLAGVSA-N
MW556.99 g/mol
LogP3.92
Rot. Bonds4

About (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one

(2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one (PubChem CID 163809571) has the molecular formula C27H22ClFN10O and a molecular weight of 556.99 g/mol. Its IUPAC name is (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one
PubChem CID163809571
Molecular FormulaC27H22ClFN10O
Molecular Weight556.99 g/mol
Exact Mass556.17
IUPAC Name(2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one
SMILESC[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N)nn(C)c3c2)c(F)[nH]1
InChIInChI=1S/C27H22ClFN10O/c1-13-7-17-8-15(19-11-16(28)4-6-20(19)38-12-31-35-36-38)10-22(40)39(17)24(13)27-32-23(25(29)33-27)14-3-5-18-21(9-14)37(2)34-26(18)30/h3-6,8-13,24H,7H2,1-2H3,(H2,30,34)(H,32,33)/t13-,24-/m0/s1
InChIKeyNMBGJCYUSHPHQT-RZFZLAGVSA-N
XLogP3.92
TPSA138.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.99
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one?
The IUPAC name of (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one (CID 163809571) is (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one.
What is the SMILES notation for (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one?
The canonical SMILES for (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one is C[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N)nn(C)c3c2)c(F)[nH]1.
What is the InChIKey of (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one?
The InChIKey is NMBGJCYUSHPHQT-RZFZLAGVSA-N. The full InChI is InChI=1S/C27H22ClFN10O/c1-13-7-17-8-15(19-11-16(28)4-6-20(19)38-12-31-35-36-38)10-22(40)39(17)24(13)27-32-23(25(29)33-27)14-3-5-18-21(9-14)37(2)34-26(18)30/h3-6,8-13,24H,7H2,1-2H3,(H2,30,34)(H,32,33)/t13-,24-/m0/s1.
What are the key properties of (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one?
(2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 556.99 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-(3-amino-1-methylindazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 163809571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).