3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C95H104F3N25O6 — CID 118140478

IUPAC3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)C1CCN(CCOc2ccc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)cc2)CC1.N#CC(C=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(OCCN4CCCC4)cc3)c2F)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(OC4CCNCC4)cc3)c2F)C1
InChIInChI=1S/C34H40FN9O2.C31H33FN8O2.C30H31FN8O2/c1-41(2)26-13-18-42(19-14-26)20-21-46-27-10-8-24(9-11-27)32-31(35)34(38-25-6-5-16-43(23-25)30(45)12-15-36)40-33(39-32)28-22-37-44-17-4-3-7-29(28)44;32-28-29(22-8-10-25(11-9-22)42-17-16-38-12-3-4-13-38)36-30(26-19-34-40-15-2-1-7-27(26)40)37-31(28)35-23-6-5-14-39(20-23)24(18-33)21-41;31-27-28(20-6-8-22(9-7-20)41-23-11-14-33-15-12-23)36-29(24-18-34-39-17-2-1-5-25(24)39)37-30(27)35-21-4-3-16-38(19-21)26(40)10-13-32/h3-4,7-11,17,22,25-26H,5-6,12-14,16,18-21,23H2,1-2H3,(H,38,39,40);1-2,7-11,15,19,21,23-24H,3-6,12-14,16-17,20H2,(H,35,36,37);1-2,5-9,17-18,21,23,33H,3-4,10-12,14-16,19H2,(H,35,36,37)/t25-;23-,24?;21-/m111/s1
InChIKeyYGINMGBLCQDHKP-KTCPSZBNSA-N
MW1749.04 g/mol
LogP12.40
Rot. Bonds27

About 3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140478) has the molecular formula C95H104F3N25O6 and a molecular weight of 1749.04 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140478
Molecular FormulaC95H104F3N25O6
Molecular Weight1749.04 g/mol
Exact Mass1747.86
IUPAC Name3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)C1CCN(CCOc2ccc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)cc2)CC1.N#CC(C=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(OCCN4CCCC4)cc3)c2F)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(OC4CCNCC4)cc3)c2F)C1
InChIInChI=1S/C34H40FN9O2.C31H33FN8O2.C30H31FN8O2/c1-41(2)26-13-18-42(19-14-26)20-21-46-27-10-8-24(9-11-27)32-31(35)34(38-25-6-5-16-43(23-25)30(45)12-15-36)40-33(39-32)28-22-37-44-17-4-3-7-29(28)44;32-28-29(22-8-10-25(11-9-22)42-17-16-38-12-3-4-13-38)36-30(26-19-34-40-15-2-1-7-27(26)40)37-31(28)35-23-6-5-14-39(20-23)24(18-33)21-41;31-27-28(20-6-8-22(9-7-20)41-23-11-14-33-15-12-23)36-29(24-18-34-39-17-2-1-5-25(24)39)37-30(27)35-21-4-3-16-38(19-21)26(40)10-13-32/h3-4,7-11,17,22,25-26H,5-6,12-14,16,18-21,23H2,1-2H3,(H,38,39,40);1-2,7-11,15,19,21,23-24H,3-6,12-14,16-17,20H2,(H,35,36,37);1-2,5-9,17-18,21,23,33H,3-4,10-12,14-16,19H2,(H,35,36,37)/t25-;23-,24?;21-/m111/s1
InChIKeyYGINMGBLCQDHKP-KTCPSZBNSA-N
XLogP12.40
TPSA347.07 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001749.04
LogP ≤ 512.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140478) is 3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN(C)C1CCN(CCOc2ccc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)cc2)CC1.N#CC(C=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(OCCN4CCCC4)cc3)c2F)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(OC4CCNCC4)cc3)c2F)C1.
What is the InChIKey of 3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is YGINMGBLCQDHKP-KTCPSZBNSA-N. The full InChI is InChI=1S/C34H40FN9O2.C31H33FN8O2.C30H31FN8O2/c1-41(2)26-13-18-42(19-14-26)20-21-46-27-10-8-24(9-11-27)32-31(35)34(38-25-6-5-16-43(23-25)30(45)12-15-36)40-33(39-32)28-22-37-44-17-4-3-7-29(28)44;32-28-29(22-8-10-25(11-9-22)42-17-16-38-12-3-4-13-38)36-30(26-19-34-40-15-2-1-7-27(26)40)37-31(28)35-23-6-5-14-39(20-23)24(18-33)21-41;31-27-28(20-6-8-22(9-7-20)41-23-11-14-33-15-12-23)36-29(24-18-34-39-17-2-1-5-25(24)39)37-30(27)35-21-4-3-16-38(19-21)26(40)10-13-32/h3-4,7-11,17,22,25-26H,5-6,12-14,16,18-21,23H2,1-2H3,(H,38,39,40);1-2,7-11,15,19,21,23-24H,3-6,12-14,16-17,20H2,(H,35,36,37);1-2,5-9,17-18,21,23,33H,3-4,10-12,14-16,19H2,(H,35,36,37)/t25-;23-,24?;21-/m111/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1749.04 g/mol, XLogP of 12.40, 27 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-(4-piperidin-4-yloxyphenyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;2-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).