6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C23H27F7N4O4 — CID 155841701

IUPAC6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nc(CN2CCCC2)c2c1CN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN4.2C2HF3O2/c1-22-19-14-24(12-15-4-6-16(20)7-5-15)11-8-17(19)18(21-22)13-23-9-2-3-10-23;2*3-2(4,5)1(6)7/h4-7H,2-3,8-14H2,1H3;2*(H,6,7)
InChIKeyMCMTWBCJDJTTNF-UHFFFAOYSA-N
MW556.48 g/mol
LogP3.98
Rot. Bonds4

About 6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841701) has the molecular formula C23H27F7N4O4 and a molecular weight of 556.48 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841701
Molecular FormulaC23H27F7N4O4
Molecular Weight556.48 g/mol
Exact Mass556.19
IUPAC Name6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nc(CN2CCCC2)c2c1CN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN4.2C2HF3O2/c1-22-19-14-24(12-15-4-6-16(20)7-5-15)11-8-17(19)18(21-22)13-23-9-2-3-10-23;2*3-2(4,5)1(6)7/h4-7H,2-3,8-14H2,1H3;2*(H,6,7)
InChIKeyMCMTWBCJDJTTNF-UHFFFAOYSA-N
XLogP3.98
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-6-pyrazin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746520
8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745381
1-methyl-6-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-yloxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118743685
6-[(3,4-difluorophenyl)methyl]-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 155875507
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
3-(cyclopropylmethoxymethyl)-1-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118744333
[1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone
CID 97405017
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
7-[(4-fluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155859361
6-(cyclopropylmethyl)-1-methyl-3-(propan-2-yloxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118744502
5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)
CID 155854730
[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 72911179

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155841701) is 6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1nc(CN2CCCC2)c2c1CN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MCMTWBCJDJTTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4.2C2HF3O2/c1-22-19-14-24(12-15-4-6-16(20)7-5-15)11-8-17(19)18(21-22)13-23-9-2-3-10-23;2*3-2(4,5)1(6)7/h4-7H,2-3,8-14H2,1H3;2*(H,6,7).
What are the key properties of 6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).