(4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C22H28F2N6O3 — CID 118121705

IUPAC(4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(CN2CCC(F)(F)CC2)nc1
InChIInChI=1S/C22H28F2N6O3/c1-14(16-3-4-17(26-11-16)12-29-9-6-22(23,24)7-10-29)27-20-25-8-5-19(28-20)30-18(15(2)31)13-33-21(30)32/h3-5,8,11,14-15,18,31H,6-7,9-10,12-13H2,1-2H3,(H,25,27,28)/t14-,15+,18+/m0/s1
InChIKeyKVOJTFGPNFHRHP-HDMKZQKVSA-N
MW462.50 g/mol
LogP2.98
Rot. Bonds7

About (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 118121705) has the molecular formula C22H28F2N6O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID118121705
Molecular FormulaC22H28F2N6O3
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC Name(4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(CN2CCC(F)(F)CC2)nc1
InChIInChI=1S/C22H28F2N6O3/c1-14(16-3-4-17(26-11-16)12-29-9-6-22(23,24)7-10-29)27-20-25-8-5-19(28-20)30-18(15(2)31)13-33-21(30)32/h3-5,8,11,14-15,18,31H,6-7,9-10,12-13H2,1-2H3,(H,25,27,28)/t14-,15+,18+/m0/s1
InChIKeyKVOJTFGPNFHRHP-HDMKZQKVSA-N
XLogP2.98
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 118121705) is (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(CN2CCC(F)(F)CC2)nc1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is KVOJTFGPNFHRHP-HDMKZQKVSA-N. The full InChI is InChI=1S/C22H28F2N6O3/c1-14(16-3-4-17(26-11-16)12-29-9-6-22(23,24)7-10-29)27-20-25-8-5-19(28-20)30-18(15(2)31)13-33-21(30)32/h3-5,8,11,14-15,18,31H,6-7,9-10,12-13H2,1-2H3,(H,25,27,28)/t14-,15+,18+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 462.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118121705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).