[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone

C21H19ClF2N6O — CID 71730095

IUPAC[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone
SMILESO=C(c1ccncc1-c1ncccn1)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1
InChIInChI=1S/C21H19ClF2N6O/c22-14-2-3-18(28-11-14)29-12-15-10-21(23,24)5-9-30(15)20(31)16-4-8-25-13-17(16)19-26-6-1-7-27-19/h1-4,6-8,11,13,15H,5,9-10,12H2,(H,28,29)
InChIKeyFYIVCXXMAAQNBD-UHFFFAOYSA-N
MW444.87 g/mol
LogP3.94
Rot. Bonds5

About [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone

[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone (PubChem CID 71730095) has the molecular formula C21H19ClF2N6O and a molecular weight of 444.87 g/mol. Its IUPAC name is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone
PubChem CID71730095
Molecular FormulaC21H19ClF2N6O
Molecular Weight444.87 g/mol
Exact Mass444.13
IUPAC Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone
SMILESO=C(c1ccncc1-c1ncccn1)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1
InChIInChI=1S/C21H19ClF2N6O/c22-14-2-3-18(28-11-14)29-12-15-10-21(23,24)5-9-30(15)20(31)16-4-8-25-13-17(16)19-26-6-1-7-27-19/h1-4,6-8,11,13,15H,5,9-10,12H2,(H,28,29)
InChIKeyFYIVCXXMAAQNBD-UHFFFAOYSA-N
XLogP3.94
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone?
The IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone (CID 71730095) is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone.
What is the SMILES notation for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone?
The canonical SMILES for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone is O=C(c1ccncc1-c1ncccn1)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1.
What is the InChIKey of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone?
The InChIKey is FYIVCXXMAAQNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N6O/c22-14-2-3-18(28-11-14)29-12-15-10-21(23,24)5-9-30(15)20(31)16-4-8-25-13-17(16)19-26-6-1-7-27-19/h1-4,6-8,11,13,15H,5,9-10,12H2,(H,28,29).
What are the key properties of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone?
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone has a molecular weight of 444.87 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(3-pyrimidin-2-yl-4-pyridinyl)methanone is sourced from PubChem (CID 71730095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).