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

C21H20Cl2F2N4O2 — CID 177382969

IUPAC1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cnn(C(F)F)c5)c4c3C2)C1
InChIInChI=1S/C21H20Cl2F2N4O2/c22-14-5-12(11-7-26-29(8-11)20(24)25)17-13-6-21(3-4-28(10-21)16(31)9-30)2-1-15(13)27-19(17)18(14)23/h5,7-8,20,27,30H,1-4,6,9-10H2
InChIKeyIXTKCSAOBPWHAH-UHFFFAOYSA-N
MW469.32 g/mol
LogP4.43
Rot. Bonds3

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

1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone (PubChem CID 177382969) has the molecular formula C21H20Cl2F2N4O2 and a molecular weight of 469.32 g/mol. Its IUPAC name is 1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
PubChem CID177382969
Molecular FormulaC21H20Cl2F2N4O2
Molecular Weight469.32 g/mol
Exact Mass468.09
IUPAC Name1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cnn(C(F)F)c5)c4c3C2)C1
InChIInChI=1S/C21H20Cl2F2N4O2/c22-14-5-12(11-7-26-29(8-11)20(24)25)17-13-6-21(3-4-28(10-21)16(31)9-30)2-1-15(13)27-19(17)18(14)23/h5,7-8,20,27,30H,1-4,6,9-10H2
InChIKeyIXTKCSAOBPWHAH-UHFFFAOYSA-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

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

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Related Compounds

1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
CID 177382976
1-[6,7-dichloro-9-(1,3-dimethylpyrazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117474
1-[6,7-dichloro-9-(2-hydroxyphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139388502
1-[(1S)-6,7-dichloro-1-methyl-9-(2-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 174168405
[2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
CID 177055397
6-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-6-oxohexanoic acid
CID 176557912
1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl]-2-hydroxyethanone
CID 159376123
1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 174168396
1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone
CID 169147914
1-[7-chloro-6-fluoro-9-[(3R)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387878
1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 172580240
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;hydrochloride
CID 166630457

Frequently Asked Questions

What is the IUPAC name of 1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The IUPAC name of 1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone (CID 177382969) is 1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone is O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cnn(C(F)F)c5)c4c3C2)C1.
What is the InChIKey of 1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The InChIKey is IXTKCSAOBPWHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N4O2/c22-14-5-12(11-7-26-29(8-11)20(24)25)17-13-6-21(3-4-28(10-21)16(31)9-30)2-1-15(13)27-19(17)18(14)23/h5,7-8,20,27,30H,1-4,6,9-10H2.
What are the key properties of 1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-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-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone is sourced from PubChem (CID 177382969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).