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

C38H48FN11O — CID 118140336

IUPAC3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cc(N(C)C)cc(C2CCN(CC3CCN(c4nc(-c5cnn6ccccc56)nc(N[C@@H]5CCCN(C(=O)CC#N)C5)c4F)CC3)CC2)n1
InChIInChI=1S/C38H48FN11O/c1-26-21-30(46(2)3)22-32(42-26)28-12-17-47(18-13-28)24-27-10-19-48(20-11-27)38-35(39)37(43-29-7-6-15-49(25-29)34(51)9-14-40)44-36(45-38)31-23-41-50-16-5-4-8-33(31)50/h4-5,8,16,21-23,27-29H,6-7,9-13,15,17-20,24-25H2,1-3H3,(H,43,44,45)/t29-/m1/s1
InChIKeyTZTVCGZHSSZOPG-GDLZYMKVSA-N
MW693.88 g/mol
LogP5.11
Rot. Bonds9

About 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-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-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140336) has the molecular formula C38H48FN11O and a molecular weight of 693.88 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-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-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140336
Molecular FormulaC38H48FN11O
Molecular Weight693.88 g/mol
Exact Mass693.40
IUPAC Name3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cc(N(C)C)cc(C2CCN(CC3CCN(c4nc(-c5cnn6ccccc56)nc(N[C@@H]5CCCN(C(=O)CC#N)C5)c4F)CC3)CC2)n1
InChIInChI=1S/C38H48FN11O/c1-26-21-30(46(2)3)22-32(42-26)28-12-17-47(18-13-28)24-27-10-19-48(20-11-27)38-35(39)37(43-29-7-6-15-49(25-29)34(51)9-14-40)44-36(45-38)31-23-41-50-16-5-4-8-33(31)50/h4-5,8,16,21-23,27-29H,6-7,9-13,15,17-20,24-25H2,1-3H3,(H,43,44,45)/t29-/m1/s1
InChIKeyTZTVCGZHSSZOPG-GDLZYMKVSA-N
XLogP5.11
TPSA121.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-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-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-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-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140336) is 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-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-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-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-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1cc(N(C)C)cc(C2CCN(CC3CCN(c4nc(-c5cnn6ccccc56)nc(N[C@@H]5CCCN(C(=O)CC#N)C5)c4F)CC3)CC2)n1.
What is the InChIKey of 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is TZTVCGZHSSZOPG-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H48FN11O/c1-26-21-30(46(2)3)22-32(42-26)28-12-17-47(18-13-28)24-27-10-19-48(20-11-27)38-35(39)37(43-29-7-6-15-49(25-29)34(51)9-14-40)44-36(45-38)31-23-41-50-16-5-4-8-33(31)50/h4-5,8,16,21-23,27-29H,6-7,9-13,15,17-20,24-25H2,1-3H3,(H,43,44,45)/t29-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-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-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-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 693.88 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]piperidin-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 118140336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).