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

C31H35FN10O — CID 118140406

IUPAC3-[(3R)-3-[[6-[4-[(2,6-dimethyl-4-pyridinyl)amino]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cc(NC2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc(C)n1
InChIInChI=1S/C31H35FN10O/c1-20-16-24(17-21(2)35-20)36-22-9-14-40(15-10-22)31-28(32)30(37-23-6-5-12-41(19-23)27(43)8-11-33)38-29(39-31)25-18-34-42-13-4-3-7-26(25)42/h3-4,7,13,16-18,22-23H,5-6,8-10,12,14-15,19H2,1-2H3,(H,35,36)(H,37,38,39)/t23-/m1/s1
InChIKeyPPYJXWTUZNKHBF-HSZRJFAPSA-N
MW582.69 g/mol
LogP4.34
Rot. Bonds7

About 3-[(3R)-3-[[6-[4-[(2,6-dimethyl-4-pyridinyl)amino]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-[(2,6-dimethyl-4-pyridinyl)amino]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140406) has the molecular formula C31H35FN10O and a molecular weight of 582.69 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[(2,6-dimethyl-4-pyridinyl)amino]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-[(2,6-dimethyl-4-pyridinyl)amino]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140406
Molecular FormulaC31H35FN10O
Molecular Weight582.69 g/mol
Exact Mass582.30
IUPAC Name3-[(3R)-3-[[6-[4-[(2,6-dimethyl-4-pyridinyl)amino]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cc(NC2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc(C)n1
InChIInChI=1S/C31H35FN10O/c1-20-16-24(17-21(2)35-20)36-22-9-14-40(15-10-22)31-28(32)30(37-23-6-5-12-41(19-23)27(43)8-11-33)38-29(39-31)25-18-34-42-13-4-3-7-26(25)42/h3-4,7,13,16-18,22-23H,5-6,8-10,12,14-15,19H2,1-2H3,(H,35,36)(H,37,38,39)/t23-/m1/s1
InChIKeyPPYJXWTUZNKHBF-HSZRJFAPSA-N
XLogP4.34
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(3R)-3-[[6-[4-[(2,6-dimethyl-4-pyridinyl)amino]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-[(2,6-dimethyl-4-pyridinyl)amino]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-[(2,6-dimethyl-4-pyridinyl)amino]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140406) is 3-[(3R)-3-[[6-[4-[(2,6-dimethyl-4-pyridinyl)amino]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-[(2,6-dimethyl-4-pyridinyl)amino]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-[(2,6-dimethyl-4-pyridinyl)amino]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1cc(NC2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc(C)n1.
What is the InChIKey of 3-[(3R)-3-[[6-[4-[(2,6-dimethyl-4-pyridinyl)amino]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is PPYJXWTUZNKHBF-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H35FN10O/c1-20-16-24(17-21(2)35-20)36-22-9-14-40(15-10-22)31-28(32)30(37-23-6-5-12-41(19-23)27(43)8-11-33)38-29(39-31)25-18-34-42-13-4-3-7-26(25)42/h3-4,7,13,16-18,22-23H,5-6,8-10,12,14-15,19H2,1-2H3,(H,35,36)(H,37,38,39)/t23-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[(2,6-dimethyl-4-pyridinyl)amino]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-[(2,6-dimethyl-4-pyridinyl)amino]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 582.69 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[4-[(2,6-dimethyl-4-pyridinyl)amino]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 118140406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).