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

C27H35FN6O — CID 171480150

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[1-(2-ethyl-4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCCc1cc(F)ccc1C(C)N1C[C@H](CC)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1CC
InChIInChI=1S/C27H35FN6O/c1-6-19-13-20(28)9-10-23(19)18(4)33-15-22(8-3)34(16-21(33)7-2)24-14-26(35)31(5)25-17-32(12-11-29)30-27(24)25/h9-10,13-14,17-18,21-22H,6-8,12,15-16H2,1-5H3/t18?,21-,22+/m1/s1
InChIKeyACSBNJSLBVDXSA-YPFKAFGZSA-N
MW478.62 g/mol
LogP4.40
Rot. Bonds7

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

2-[7-[(2S,5R)-2,5-diethyl-4-[1-(2-ethyl-4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480150) has the molecular formula C27H35FN6O and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(2-ethyl-4-fluorophenyl)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-(2-ethyl-4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480150
Molecular FormulaC27H35FN6O
Molecular Weight478.62 g/mol
Exact Mass478.29
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-(2-ethyl-4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCCc1cc(F)ccc1C(C)N1C[C@H](CC)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1CC
InChIInChI=1S/C27H35FN6O/c1-6-19-13-20(28)9-10-23(19)18(4)33-15-22(8-3)34(16-21(33)7-2)24-14-26(35)31(5)25-17-32(12-11-29)30-27(24)25/h9-10,13-14,17-18,21-22H,6-8,12,15-16H2,1-5H3/t18?,21-,22+/m1/s1
InChIKeyACSBNJSLBVDXSA-YPFKAFGZSA-N
XLogP4.40
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.40
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)-2,5-diethyl-4-[1-(2-ethyl-4-fluorophenyl)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-(2-ethyl-4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480150) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(2-ethyl-4-fluorophenyl)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-(2-ethyl-4-fluorophenyl)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-(2-ethyl-4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CCc1cc(F)ccc1C(C)N1C[C@H](CC)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1CC.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(2-ethyl-4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is ACSBNJSLBVDXSA-YPFKAFGZSA-N. The full InChI is InChI=1S/C27H35FN6O/c1-6-19-13-20(28)9-10-23(19)18(4)33-15-22(8-3)34(16-21(33)7-2)24-14-26(35)31(5)25-17-32(12-11-29)30-27(24)25/h9-10,13-14,17-18,21-22H,6-8,12,15-16H2,1-5H3/t18?,21-,22+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(2-ethyl-4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[1-(2-ethyl-4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 478.62 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(2-ethyl-4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).