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

C24H29F2N7O — CID 172636951

IUPAC2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ncc(F)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C24H29F2N7O/c1-5-17-13-33(20-10-22(34)30(4)21-14-31(8-7-27)29-24(20)21)18(6-2)12-32(17)15(3)23-19(26)9-16(25)11-28-23/h9-11,14-15,17-18H,5-6,8,12-13H2,1-4H3/t15?,17-,18+/m1/s1
InChIKeyBGRJLMQHCWNSJI-KVJCIMDZSA-N
MW469.54 g/mol
LogP3.37
Rot. Bonds6

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

2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636951) has the molecular formula C24H29F2N7O and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636951
Molecular FormulaC24H29F2N7O
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Name2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ncc(F)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C24H29F2N7O/c1-5-17-13-33(20-10-22(34)30(4)21-14-31(8-7-27)29-24(20)21)18(6-2)12-32(17)15(3)23-19(26)9-16(25)11-28-23/h9-11,14-15,17-18H,5-6,8,12-13H2,1-4H3/t15?,17-,18+/m1/s1
InChIKeyBGRJLMQHCWNSJI-KVJCIMDZSA-N
XLogP3.37
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-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-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636951) is 2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-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-[1-(3,5-difluoro-2-pyridinyl)ethyl]-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-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ncc(F)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is BGRJLMQHCWNSJI-KVJCIMDZSA-N. The full InChI is InChI=1S/C24H29F2N7O/c1-5-17-13-33(20-10-22(34)30(4)21-14-31(8-7-27)29-24(20)21)18(6-2)12-32(17)15(3)23-19(26)9-16(25)11-28-23/h9-11,14-15,17-18H,5-6,8,12-13H2,1-4H3/t15?,17-,18+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 469.54 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-4-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).