6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane

C29H33F2N5 — CID 176922745

IUPAC6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane
SMILESC=C(C)c1ccncc1N(c1ccc(C(C)(F)F)cc1)C1CCN(c2ccc(C#N)cn2)CC1.CC
InChIInChI=1S/C27H27F2N5.C2H6/c1-19(2)24-10-13-31-18-25(24)34(22-7-5-21(6-8-22)27(3,28)29)23-11-14-33(15-12-23)26-9-4-20(16-30)17-32-26;1-2/h4-10,13,17-18,23H,1,11-12,14-15H2,2-3H3;1-2H3
InChIKeyVGYSFYMCVDSRPQ-UHFFFAOYSA-N
MW489.61 g/mol
LogP7.33
Rot. Bonds6

About 6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane

6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane (PubChem CID 176922745) has the molecular formula C29H33F2N5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane.

Molecular Properties

Compound Name6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane
PubChem CID176922745
Molecular FormulaC29H33F2N5
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Name6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane
SMILESC=C(C)c1ccncc1N(c1ccc(C(C)(F)F)cc1)C1CCN(c2ccc(C#N)cn2)CC1.CC
InChIInChI=1S/C27H27F2N5.C2H6/c1-19(2)24-10-13-31-18-25(24)34(22-7-5-21(6-8-22)27(3,28)29)23-11-14-33(15-12-23)26-9-4-20(16-30)17-32-26;1-2/h4-10,13,17-18,23H,1,11-12,14-15H2,2-3H3;1-2H3
InChIKeyVGYSFYMCVDSRPQ-UHFFFAOYSA-N
XLogP7.33
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane?
The IUPAC name of 6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane (CID 176922745) is 6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane.
What is the SMILES notation for 6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane?
The canonical SMILES for 6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane is C=C(C)c1ccncc1N(c1ccc(C(C)(F)F)cc1)C1CCN(c2ccc(C#N)cn2)CC1.CC.
What is the InChIKey of 6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane?
The InChIKey is VGYSFYMCVDSRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5.C2H6/c1-19(2)24-10-13-31-18-25(24)34(22-7-5-21(6-8-22)27(3,28)29)23-11-14-33(15-12-23)26-9-4-20(16-30)17-32-26;1-2/h4-10,13,17-18,23H,1,11-12,14-15H2,2-3H3;1-2H3.
What are the key properties of 6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane?
6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane has a molecular weight of 489.61 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(1,1-difluoroethyl)-N-(4-prop-1-en-2-yl-3-pyridinyl)anilino]piperidin-1-yl]pyridine-3-carbonitrile;ethane is sourced from PubChem (CID 176922745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).