2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C24H29FN6O — CID 171479992

IUPAC2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C24H29FN6O/c1-16-14-31(24(3,4)18-6-8-19(25)9-7-18)17(2)13-30(16)20-12-22(32)28(5)21-15-29(11-10-26)27-23(20)21/h6-9,12,15-17H,11,13-14H2,1-5H3/t16-,17+/m0/s1
InChIKeyFQCJYSUSDSFOMN-DLBZAZTESA-N
MW436.54 g/mol
LogP3.23
Rot. Bonds4

About 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171479992) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171479992
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C24H29FN6O/c1-16-14-31(24(3,4)18-6-8-19(25)9-7-18)17(2)13-30(16)20-12-22(32)28(5)21-15-29(11-10-26)27-23(20)21/h6-9,12,15-17H,11,13-14H2,1-5H3/t16-,17+/m0/s1
InChIKeyFQCJYSUSDSFOMN-DLBZAZTESA-N
XLogP3.23
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Related Compounds

8-(2,4-Difluorophenyl)-3-((4-fluorophenyl)(methyl)amino)-1-methylpyrido[3,2-d]pyridazin-2(1H)-one
CID 46930631
N,N-diethyl-2-[4-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055778
1-acetyl-4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane
CID 16189853
1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylcarbonyl)piperidine
CID 16189902
1-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine
CID 24793812
1-(2-methylphenyl)-4-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}piperazine
CID 45175316
N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 24820103
2-[5-Acetyl-1-(2,4-difluoro-benzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]-isonicotinonitrile
CID 71532820
US10617680, Example 375
CID 135355322
US10617680, Example 372
CID 135355357
US10617680, Example 367
CID 135355538
4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 163789999

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171479992) is 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is C[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(C)(C)c1ccc(F)cc1.
What is the InChIKey of 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is FQCJYSUSDSFOMN-DLBZAZTESA-N. The full InChI is InChI=1S/C24H29FN6O/c1-16-14-31(24(3,4)18-6-8-19(25)9-7-18)17(2)13-30(16)20-12-22(32)28(5)21-15-29(11-10-26)27-23(20)21/h6-9,12,15-17H,11,13-14H2,1-5H3/t16-,17+/m0/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 436.54 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-4-[2-(4-fluorophenyl)propan-2-yl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171479992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).