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

C26H21ClFN9O — CID 162684204

IUPAC(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCc1cc2c(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c[nH]c2cn1
InChIInChI=1S/C26H21ClFN9O/c1-13-6-16-17(9-30-19(16)10-29-13)20-11-31-26(33-20)22-4-2-15-7-14(8-23(38)37(15)22)24-21(36-12-32-34-35-36)5-3-18(27)25(24)28/h3,5-6,8-12,15,22,30H,2,4,7H2,1H3,(H,31,33)/t15?,22-/m0/s1
InChIKeySDDKIJBIOWRQRZ-CEISFSOZSA-N
MW529.97 g/mol
LogP4.55
Rot. Bonds4

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

(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684204) has the molecular formula C26H21ClFN9O and a molecular weight of 529.97 g/mol. Its IUPAC name is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684204
Molecular FormulaC26H21ClFN9O
Molecular Weight529.97 g/mol
Exact Mass529.15
IUPAC Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCc1cc2c(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c[nH]c2cn1
InChIInChI=1S/C26H21ClFN9O/c1-13-6-16-17(9-30-19(16)10-29-13)20-11-31-26(33-20)22-4-2-15-7-14(8-23(38)37(15)22)24-21(36-12-32-34-35-36)5-3-18(27)25(24)28/h3,5-6,8-12,15,22,30H,2,4,7H2,1H3,(H,31,33)/t15?,22-/m0/s1
InChIKeySDDKIJBIOWRQRZ-CEISFSOZSA-N
XLogP4.55
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.97
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Related Compounds

MK-4256
CID 56927659
(2e)-N-{(1s)-1-[4-(3-Amino-1h-Indazol-6-Yl)-1h-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enamide
CID 90478342
3-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
CID 71454093
3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
CID 71461260
3-[(1R,3S)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
CID 71462983
3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168272497
3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168288485
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
CID 66744663
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
CID 66744960
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide
CID 66744998
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide
CID 68079141
3-[2-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471767

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684204) is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Cc1cc2c(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c[nH]c2cn1.
What is the InChIKey of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is SDDKIJBIOWRQRZ-CEISFSOZSA-N. The full InChI is InChI=1S/C26H21ClFN9O/c1-13-6-16-17(9-30-19(16)10-29-13)20-11-31-26(33-20)22-4-2-15-7-14(8-23(38)37(15)22)24-21(36-12-32-34-35-36)5-3-18(27)25(24)28/h3,5-6,8-12,15,22,30H,2,4,7H2,1H3,(H,31,33)/t15?,22-/m0/s1.
What are the key properties of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 529.97 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).