2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C28H31F2N5O3 — CID 134379383

IUPAC2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(C2COCCO2)nc(N2CCCCC2)c1
InChIInChI=1S/C28H31F2N5O3/c1-18-22(15-21(16-32-18)33-27(36)19-6-7-31-25(13-19)28(2,29)30)20-12-23(24-17-37-10-11-38-24)34-26(14-20)35-8-4-3-5-9-35/h6-7,12-16,24H,3-5,8-11,17H2,1-2H3,(H,33,36)
InChIKeyAPCKQFCPCQCIIM-UHFFFAOYSA-N
MW523.58 g/mol
LogP5.29
Rot. Bonds6

About 2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 134379383) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID134379383
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(C2COCCO2)nc(N2CCCCC2)c1
InChIInChI=1S/C28H31F2N5O3/c1-18-22(15-21(16-32-18)33-27(36)19-6-7-31-25(13-19)28(2,29)30)20-12-23(24-17-37-10-11-38-24)34-26(14-20)35-8-4-3-5-9-35/h6-7,12-16,24H,3-5,8-11,17H2,1-2H3,(H,33,36)
InChIKeyAPCKQFCPCQCIIM-UHFFFAOYSA-N
XLogP5.29
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 134379383) is 2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(C2COCCO2)nc(N2CCCCC2)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is APCKQFCPCQCIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-18-22(15-21(16-32-18)33-27(36)19-6-7-31-25(13-19)28(2,29)30)20-12-23(24-17-37-10-11-38-24)34-26(14-20)35-8-4-3-5-9-35/h6-7,12-16,24H,3-5,8-11,17H2,1-2H3,(H,33,36).
What are the key properties of 2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-piperidin-1-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 134379383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).