2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid

C26H24ClF3N4O4 — CID 66722541

IUPAC2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2CCNCC2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23ClN4O2.C2HF3O2/c25-21-12-18(4-1-17(21)13-26)29-23(14-7-9-27-10-8-14)20-6-2-15-11-16(24(30)31)3-5-19(15)22(20)28-29;3-2(4,5)1(6)7/h1,3-5,11-12,14,20,23,27H,2,6-10H2,(H,30,31);(H,6,7)
InChIKeyUNMOCKGOUZQAIH-UHFFFAOYSA-N
MW548.95 g/mol
LogP4.70
Rot. Bonds3

About 2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid

2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66722541) has the molecular formula C26H24ClF3N4O4 and a molecular weight of 548.95 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID66722541
Molecular FormulaC26H24ClF3N4O4
Molecular Weight548.95 g/mol
Exact Mass548.14
IUPAC Name2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2CCNCC2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23ClN4O2.C2HF3O2/c25-21-12-18(4-1-17(21)13-26)29-23(14-7-9-27-10-8-14)20-6-2-15-11-16(24(30)31)3-5-19(15)22(20)28-29;3-2(4,5)1(6)7/h1,3-5,11-12,14,20,23,27H,2,6-10H2,(H,30,31);(H,6,7)
InChIKeyUNMOCKGOUZQAIH-UHFFFAOYSA-N
XLogP4.70
TPSA126.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.95
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid (CID 66722541) is 2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2CCNCC2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UNMOCKGOUZQAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2.C2HF3O2/c25-21-12-18(4-1-17(21)13-26)29-23(14-7-9-27-10-8-14)20-6-2-15-11-16(24(30)31)3-5-19(15)22(20)28-29;3-2(4,5)1(6)7/h1,3-5,11-12,14,20,23,27H,2,6-10H2,(H,30,31);(H,6,7).
What are the key properties of 2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 548.95 g/mol, XLogP of 4.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).