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

C32H37FN10O — CID 118140433

IUPAC3-[(3R)-3-[[6-[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]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(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)n1
InChIInChI=1S/C32H37FN10O/c1-21-17-24(40(2)3)18-26(36-21)22-10-15-41(16-11-22)32-29(33)31(37-23-7-6-13-42(20-23)28(44)9-12-34)38-30(39-32)25-19-35-43-14-5-4-8-27(25)43/h4-5,8,14,17-19,22-23H,6-7,9-11,13,15-16,20H2,1-3H3,(H,37,38,39)/t23-/m1/s1
InChIKeyYPBLMHFAUQSZFN-HSZRJFAPSA-N
MW596.72 g/mol
LogP4.40
Rot. Bonds7

About 3-[(3R)-3-[[6-[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]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-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140433) has the molecular formula C32H37FN10O and a molecular weight of 596.72 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]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-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140433
Molecular FormulaC32H37FN10O
Molecular Weight596.72 g/mol
Exact Mass596.31
IUPAC Name3-[(3R)-3-[[6-[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]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(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)n1
InChIInChI=1S/C32H37FN10O/c1-21-17-24(40(2)3)18-26(36-21)22-10-15-41(16-11-22)32-29(33)31(37-23-7-6-13-42(20-23)28(44)9-12-34)38-30(39-32)25-19-35-43-14-5-4-8-27(25)43/h4-5,8,14,17-19,22-23H,6-7,9-11,13,15-16,20H2,1-3H3,(H,37,38,39)/t23-/m1/s1
InChIKeyYPBLMHFAUQSZFN-HSZRJFAPSA-N
XLogP4.40
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.72
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(3R)-3-[[6-[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]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-(dimethylamino)-6-methyl-2-pyridinyl]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-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140433) is 3-[(3R)-3-[[6-[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]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-(dimethylamino)-6-methyl-2-pyridinyl]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-(dimethylamino)-6-methyl-2-pyridinyl]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(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)n1.
What is the InChIKey of 3-[(3R)-3-[[6-[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is YPBLMHFAUQSZFN-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H37FN10O/c1-21-17-24(40(2)3)18-26(36-21)22-10-15-41(16-11-22)32-29(33)31(37-23-7-6-13-42(20-23)28(44)9-12-34)38-30(39-32)25-19-35-43-14-5-4-8-27(25)43/h4-5,8,14,17-19,22-23H,6-7,9-11,13,15-16,20H2,1-3H3,(H,37,38,39)/t23-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]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-(dimethylamino)-6-methyl-2-pyridinyl]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 596.72 g/mol, XLogP of 4.40, 7 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-[4-(dimethylamino)-6-methyl-2-pyridinyl]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 118140433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).