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

C34H43FN12O — CID 118140606

IUPAC3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCn1ccnc1CN1CCC(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)CC1
InChIInChI=1S/C34H43FN12O/c1-42-16-11-37-29(42)24-43-14-8-25(9-15-43)22-44-17-19-45(20-18-44)34-31(35)33(39-26-5-4-12-46(23-26)30(48)7-10-36)40-32(41-34)27-21-38-47-13-3-2-6-28(27)47/h2-3,6,11,13,16,21,25-26H,4-5,7-9,12,14-15,17-20,22-24H2,1H3,(H,39,40,41)/t26-/m1/s1
InChIKeySEYDSUZHNZZTDH-AREMUKBSSA-N
MW654.80 g/mol
LogP3.01
Rot. Bonds9

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

3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140606) has the molecular formula C34H43FN12O and a molecular weight of 654.80 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140606
Molecular FormulaC34H43FN12O
Molecular Weight654.80 g/mol
Exact Mass654.37
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCn1ccnc1CN1CCC(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)CC1
InChIInChI=1S/C34H43FN12O/c1-42-16-11-37-29(42)24-43-14-8-25(9-15-43)22-44-17-19-45(20-18-44)34-31(35)33(39-26-5-4-12-46(23-26)30(48)7-10-36)40-32(41-34)27-21-38-47-13-3-2-6-28(27)47/h2-3,6,11,13,16,21,25-26H,4-5,7-9,12,14-15,17-20,22-24H2,1H3,(H,39,40,41)/t26-/m1/s1
InChIKeySEYDSUZHNZZTDH-AREMUKBSSA-N
XLogP3.01
TPSA126.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140606) is 3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cn1ccnc1CN1CCC(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)CC1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is SEYDSUZHNZZTDH-AREMUKBSSA-N. The full InChI is InChI=1S/C34H43FN12O/c1-42-16-11-37-29(42)24-43-14-8-25(9-15-43)22-44-17-19-45(20-18-44)34-31(35)33(39-26-5-4-12-46(23-26)30(48)7-10-36)40-32(41-34)27-21-38-47-13-3-2-6-28(27)47/h2-3,6,11,13,16,21,25-26H,4-5,7-9,12,14-15,17-20,22-24H2,1H3,(H,39,40,41)/t26-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 654.80 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).