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

C25H22ClF2N9O — CID 162684688

IUPAC(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(ethylamino)-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCCNc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C25H22ClF2N9O/c1-2-29-25-22(27)15(7-8-30-25)17-11-31-24(33-17)19-5-3-14-9-13(10-20(38)37(14)19)21-18(36-12-32-34-35-36)6-4-16(26)23(21)28/h4,6-8,10-12,14,19H,2-3,5,9H2,1H3,(H,29,30)(H,31,33)/t14-,19+/m1/s1
InChIKeyLENLDGUBLYMKDL-KUHUBIRLSA-N
MW537.96 g/mol
LogP4.33
Rot. Bonds6

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(ethylamino)-3-fluoro-4-pyridinyl]-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-[2-(ethylamino)-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684688) has the molecular formula C25H22ClF2N9O and a molecular weight of 537.96 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(ethylamino)-3-fluoro-4-pyridinyl]-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-[2-(ethylamino)-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684688
Molecular FormulaC25H22ClF2N9O
Molecular Weight537.96 g/mol
Exact Mass537.16
IUPAC Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(ethylamino)-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCCNc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C25H22ClF2N9O/c1-2-29-25-22(27)15(7-8-30-25)17-11-31-24(33-17)19-5-3-14-9-13(10-20(38)37(14)19)21-18(36-12-32-34-35-36)6-4-16(26)23(21)28/h4,6-8,10-12,14,19H,2-3,5,9H2,1H3,(H,29,30)(H,31,33)/t14-,19+/m1/s1
InChIKeyLENLDGUBLYMKDL-KUHUBIRLSA-N
XLogP4.33
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(ethylamino)-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Related Compounds

7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate
CID 66744646
Methyl [(11s)-11-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-6-Fluoro-2-Oxo-1,3,4,10,11,13-Hexahydro-2h-5,9:15,12-Di(Azeno)-1,13-Benzodiazacycloheptadecin-18-Yl]carbamate
CID 91666660
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976401
(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
methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate
CID 117828744
methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
CID 89273817
methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
CID 53358697
methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 53358823
methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 53358948
methyl N-[4-[2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamate
CID 57976446
methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 66743898
methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 66744470

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(ethylamino)-3-fluoro-4-pyridinyl]-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-[2-(ethylamino)-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684688) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(ethylamino)-3-fluoro-4-pyridinyl]-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-[2-(ethylamino)-3-fluoro-4-pyridinyl]-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-[2-(ethylamino)-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CCNc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F.
What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(ethylamino)-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is LENLDGUBLYMKDL-KUHUBIRLSA-N. The full InChI is InChI=1S/C25H22ClF2N9O/c1-2-29-25-22(27)15(7-8-30-25)17-11-31-24(33-17)19-5-3-14-9-13(10-20(38)37(14)19)21-18(36-12-32-34-35-36)6-4-16(26)23(21)28/h4,6-8,10-12,14,19H,2-3,5,9H2,1H3,(H,29,30)(H,31,33)/t14-,19+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(ethylamino)-3-fluoro-4-pyridinyl]-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-[2-(ethylamino)-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 537.96 g/mol, XLogP of 4.33, 6 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-[2-(ethylamino)-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).