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

C24H28F2N6O — CID 172636879

IUPAC2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](CC)CN1Cc1ccc(F)cc1F
InChIInChI=1S/C24H28F2N6O/c1-4-18-14-32(19(5-2)13-30(18)12-16-6-7-17(25)10-20(16)26)21-11-23(33)29(3)22-15-31(9-8-27)28-24(21)22/h6-7,10-11,15,18-19H,4-5,9,12-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyDKNXWOUDMKVKBL-MOPGFXCFSA-N
MW454.53 g/mol
LogP3.42
Rot. Bonds6

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

2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636879) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636879
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](CC)CN1Cc1ccc(F)cc1F
InChIInChI=1S/C24H28F2N6O/c1-4-18-14-32(19(5-2)13-30(18)12-16-6-7-17(25)10-20(16)26)21-11-23(33)29(3)22-15-31(9-8-27)28-24(21)22/h6-7,10-11,15,18-19H,4-5,9,12-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyDKNXWOUDMKVKBL-MOPGFXCFSA-N
XLogP3.42
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636879) is 2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-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-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](CC)CN1Cc1ccc(F)cc1F.
What is the InChIKey of 2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is DKNXWOUDMKVKBL-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H28F2N6O/c1-4-18-14-32(19(5-2)13-30(18)12-16-6-7-17(25)10-20(16)26)21-11-23(33)29(3)22-15-31(9-8-27)28-24(21)22/h6-7,10-11,15,18-19H,4-5,9,12-14H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[(2,4-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 454.53 g/mol, XLogP of 3.42, 6 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-difluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).