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

C24H30FN7O — CID 172636876

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(F)cn2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C24H30FN7O/c1-5-18-14-32(19(6-2)13-31(18)16(3)20-8-7-17(25)12-27-20)21-11-23(33)29(4)22-15-30(10-9-26)28-24(21)22/h7-8,11-12,15-16,18-19H,5-6,10,13-14H2,1-4H3/t16?,18-,19+/m1/s1
InChIKeyVTSHKKONDMPIMA-VITQDTLGSA-N
MW451.55 g/mol
LogP3.23
Rot. Bonds6

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

2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636876) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636876
Molecular FormulaC24H30FN7O
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(F)cn2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C24H30FN7O/c1-5-18-14-32(19(6-2)13-31(18)16(3)20-8-7-17(25)12-27-20)21-11-23(33)29(4)22-15-30(10-9-26)28-24(21)22/h7-8,11-12,15-16,18-19H,5-6,10,13-14H2,1-4H3/t16?,18-,19+/m1/s1
InChIKeyVTSHKKONDMPIMA-VITQDTLGSA-N
XLogP3.23
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636876) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccc(F)cn2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is VTSHKKONDMPIMA-VITQDTLGSA-N. The full InChI is InChI=1S/C24H30FN7O/c1-5-18-14-32(19(6-2)13-31(18)16(3)20-8-7-17(25)12-27-20)21-11-23(33)29(4)22-15-30(10-9-26)28-24(21)22/h7-8,11-12,15-16,18-19H,5-6,10,13-14H2,1-4H3/t16?,18-,19+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 451.55 g/mol, XLogP of 3.23, 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)-2,5-diethyl-4-[1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).