7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid

C25H30ClF3N4O3 — CID 69473704

IUPAC7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCN(Cc1ccco1)c1c2c(nn1C)N(c1c(C)cc(C)cc1Cl)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29ClN4O.C2HF3O2/c1-5-10-27(15-18-8-7-12-29-18)23-19-9-6-11-28(22(19)25-26(23)4)21-17(3)13-16(2)14-20(21)24;3-2(4,5)1(6)7/h7-8,12-14H,5-6,9-11,15H2,1-4H3;(H,6,7)
InChIKeyZKEIFMLTDBYMJU-UHFFFAOYSA-N
MW526.99 g/mol
LogP6.42
Rot. Bonds6

About 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid

7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 69473704) has the molecular formula C25H30ClF3N4O3 and a molecular weight of 526.99 g/mol. Its IUPAC name is 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID69473704
Molecular FormulaC25H30ClF3N4O3
Molecular Weight526.99 g/mol
Exact Mass526.20
IUPAC Name7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCN(Cc1ccco1)c1c2c(nn1C)N(c1c(C)cc(C)cc1Cl)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29ClN4O.C2HF3O2/c1-5-10-27(15-18-8-7-12-29-18)23-19-9-6-11-28(22(19)25-26(23)4)21-17(3)13-16(2)14-20(21)24;3-2(4,5)1(6)7/h7-8,12-14H,5-6,9-11,15H2,1-4H3;(H,6,7)
InChIKeyZKEIFMLTDBYMJU-UHFFFAOYSA-N
XLogP6.42
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.99
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 69473704) is 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid is CCCN(Cc1ccco1)c1c2c(nn1C)N(c1c(C)cc(C)cc1Cl)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZKEIFMLTDBYMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O.C2HF3O2/c1-5-10-27(15-18-8-7-12-29-18)23-19-9-6-11-28(22(19)25-26(23)4)21-17(3)13-16(2)14-20(21)24;3-2(4,5)1(6)7/h7-8,12-14H,5-6,9-11,15H2,1-4H3;(H,6,7).
What are the key properties of 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 526.99 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69473704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).