3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C33H38FN11O — CID 118140499

IUPAC3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4cc(N5CCCC5)ccn4)CC3)c2F)C1
InChIInChI=1S/C33H38FN11O/c34-30-32(38-24-6-5-14-44(23-24)29(46)8-10-35)39-31(27-21-37-45-15-2-1-7-28(27)45)40-33(30)43-18-16-41(17-19-43)22-25-20-26(9-11-36-25)42-12-3-4-13-42/h1-2,7,9,11,15,20-21,24H,3-6,8,12-14,16-19,22-23H2,(H,38,39,40)/t24-/m1/s1
InChIKeySZKQKGJKHYWXJE-XMMPIXPASA-N
MW623.74 g/mol
LogP3.56
Rot. Bonds8

About 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140499) has the molecular formula C33H38FN11O and a molecular weight of 623.74 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140499
Molecular FormulaC33H38FN11O
Molecular Weight623.74 g/mol
Exact Mass623.32
IUPAC Name3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4cc(N5CCCC5)ccn4)CC3)c2F)C1
InChIInChI=1S/C33H38FN11O/c34-30-32(38-24-6-5-14-44(23-24)29(46)8-10-35)39-31(27-21-37-45-15-2-1-7-28(27)45)40-33(30)43-18-16-41(17-19-43)22-25-20-26(9-11-36-25)42-12-3-4-13-42/h1-2,7,9,11,15,20-21,24H,3-6,8,12-14,16-19,22-23H2,(H,38,39,40)/t24-/m1/s1
InChIKeySZKQKGJKHYWXJE-XMMPIXPASA-N
XLogP3.56
TPSA121.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.74
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140499) is 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4cc(N5CCCC5)ccn4)CC3)c2F)C1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is SZKQKGJKHYWXJE-XMMPIXPASA-N. The full InChI is InChI=1S/C33H38FN11O/c34-30-32(38-24-6-5-14-44(23-24)29(46)8-10-35)39-31(27-21-37-45-15-2-1-7-28(27)45)40-33(30)43-18-16-41(17-19-43)22-25-20-26(9-11-36-25)42-12-3-4-13-42/h1-2,7,9,11,15,20-21,24H,3-6,8,12-14,16-19,22-23H2,(H,38,39,40)/t24-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 623.74 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).