2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

C31H32F3N7O2 — CID 45481129

IUPAC2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2nc3cncc(-c4cccc(CN5CCCC5Cc5cccnc5)c4)c3n2C)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N7.C2HF3O2/c1-20-13-26(33-35(20)3)29-32-27-18-31-17-25(28(27)34(29)2)23-9-4-7-22(14-23)19-36-12-6-10-24(36)15-21-8-5-11-30-16-21;3-2(4,5)1(6)7/h4-5,7-9,11,13-14,16-18,24H,6,10,12,15,19H2,1-3H3;(H,6,7)
InChIKeyRCAQCHYFUUSLCA-UHFFFAOYSA-N
MW591.64 g/mol
LogP5.58
Rot. Bonds6

About 2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 45481129) has the molecular formula C31H32F3N7O2 and a molecular weight of 591.64 g/mol. Its IUPAC name is 2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID45481129
Molecular FormulaC31H32F3N7O2
Molecular Weight591.64 g/mol
Exact Mass591.26
IUPAC Name2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2nc3cncc(-c4cccc(CN5CCCC5Cc5cccnc5)c4)c3n2C)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N7.C2HF3O2/c1-20-13-26(33-35(20)3)29-32-27-18-31-17-25(28(27)34(29)2)23-9-4-7-22(14-23)19-36-12-6-10-24(36)15-21-8-5-11-30-16-21;3-2(4,5)1(6)7/h4-5,7-9,11,13-14,16-18,24H,6,10,12,15,19H2,1-3H3;(H,6,7)
InChIKeyRCAQCHYFUUSLCA-UHFFFAOYSA-N
XLogP5.58
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 45481129) is 2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is Cc1cc(-c2nc3cncc(-c4cccc(CN5CCCC5Cc5cccnc5)c4)c3n2C)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is RCAQCHYFUUSLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7.C2HF3O2/c1-20-13-26(33-35(20)3)29-32-27-18-31-17-25(28(27)34(29)2)23-9-4-7-22(14-23)19-36-12-6-10-24(36)15-21-8-5-11-30-16-21;3-2(4,5)1(6)7/h4-5,7-9,11,13-14,16-18,24H,6,10,12,15,19H2,1-3H3;(H,6,7).
What are the key properties of 2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 591.64 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45481129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).