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

C34H47FN10O — CID 118140344

IUPAC3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCC(C)(C)CN1CCC(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)CC1
InChIInChI=1S/C34H47FN10O/c1-34(2,3)24-42-15-10-25(11-16-42)22-41-17-19-43(20-18-41)33-30(35)32(38-26-7-6-13-44(23-26)29(46)9-12-36)39-31(40-33)27-21-37-45-14-5-4-8-28(27)45/h4-5,8,14,21,25-26H,6-7,9-11,13,15-20,22-24H2,1-3H3,(H,38,39,40)/t26-/m1/s1
InChIKeyFAKIQAMCJCHQRF-AREMUKBSSA-N
MW630.82 g/mol
LogP4.13
Rot. Bonds8

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

3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140344) has the molecular formula C34H47FN10O and a molecular weight of 630.82 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140344
Molecular FormulaC34H47FN10O
Molecular Weight630.82 g/mol
Exact Mass630.39
IUPAC Name3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCC(C)(C)CN1CCC(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)CC1
InChIInChI=1S/C34H47FN10O/c1-34(2,3)24-42-15-10-25(11-16-42)22-41-17-19-43(20-18-41)33-30(35)32(38-26-7-6-13-44(23-26)29(46)9-12-36)39-31(40-33)27-21-37-45-14-5-4-8-28(27)45/h4-5,8,14,21,25-26H,6-7,9-11,13,15-20,22-24H2,1-3H3,(H,38,39,40)/t26-/m1/s1
InChIKeyFAKIQAMCJCHQRF-AREMUKBSSA-N
XLogP4.13
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-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-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140344) is 3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-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-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CC(C)(C)CN1CCC(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)CC1.
What is the InChIKey of 3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is FAKIQAMCJCHQRF-AREMUKBSSA-N. The full InChI is InChI=1S/C34H47FN10O/c1-34(2,3)24-42-15-10-25(11-16-42)22-41-17-19-43(20-18-41)33-30(35)32(38-26-7-6-13-44(23-26)29(46)9-12-36)39-31(40-33)27-21-37-45-14-5-4-8-28(27)45/h4-5,8,14,21,25-26H,6-7,9-11,13,15-20,22-24H2,1-3H3,(H,38,39,40)/t26-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 630.82 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).