1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone

C21H20Cl2F2N4O2 — CID 171391873

IUPAC1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CC[C@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIInChI=1S/C21H20Cl2F2N4O2/c22-13-7-11(15-2-5-29(27-15)20(24)25)17-12-8-21(4-6-28(10-21)16(31)9-30)3-1-14(12)26-19(17)18(13)23/h2,5,7,20,26,30H,1,3-4,6,8-10H2/t21-/m0/s1
InChIKeyWXJAKMBSZUGJQA-NRFANRHFSA-N
MW469.32 g/mol
LogP4.43
Rot. Bonds3

About 1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone

1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone (PubChem CID 171391873) has the molecular formula C21H20Cl2F2N4O2 and a molecular weight of 469.32 g/mol. Its IUPAC name is 1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
PubChem CID171391873
Molecular FormulaC21H20Cl2F2N4O2
Molecular Weight469.32 g/mol
Exact Mass468.09
IUPAC Name1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CC[C@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIInChI=1S/C21H20Cl2F2N4O2/c22-13-7-11(15-2-5-29(27-15)20(24)25)17-12-8-21(4-6-28(10-21)16(31)9-30)3-1-14(12)26-19(17)18(13)23/h2,5,7,20,26,30H,1,3-4,6,8-10H2/t21-/m0/s1
InChIKeyWXJAKMBSZUGJQA-NRFANRHFSA-N
XLogP4.43
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
US20230391786, Example 272
CID 170426886
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide
CID 166627819
1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166631087
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177
(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 166634267
1,1,1,3,3,3-Hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 166636639
1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387870

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone (CID 171391873) is 1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone is O=C(CO)N1CC[C@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1.
What is the InChIKey of 1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The InChIKey is WXJAKMBSZUGJQA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20Cl2F2N4O2/c22-13-7-11(15-2-5-29(27-15)20(24)25)17-12-8-21(4-6-28(10-21)16(31)9-30)3-1-14(12)26-19(17)18(13)23/h2,5,7,20,26,30H,1,3-4,6,8-10H2/t21-/m0/s1.
What are the key properties of 1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone has a molecular weight of 469.32 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone is sourced from PubChem (CID 171391873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).