N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

C19H20F3N3O2 — CID 90074791

IUPACN-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESO=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccc(C3CNC3)nc2)cc1)C(F)F
InChIInChI=1S/C19H20F3N3O2/c20-7-16(25-19(27)18(21)22)17(26)12-3-1-11(2-4-12)13-5-6-15(24-10-13)14-8-23-9-14/h1-6,10,14,16-18,23,26H,7-9H2,(H,25,27)/t16-,17+/m1/s1
InChIKeyMDRFWBRDCUCXJT-SJORKVTESA-N
MW379.38 g/mol
LogP2.19
Rot. Bonds7

About N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (PubChem CID 90074791) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
PubChem CID90074791
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC NameN-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESO=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccc(C3CNC3)nc2)cc1)C(F)F
InChIInChI=1S/C19H20F3N3O2/c20-7-16(25-19(27)18(21)22)17(26)12-3-1-11(2-4-12)13-5-6-15(24-10-13)14-8-23-9-14/h1-6,10,14,16-18,23,26H,7-9H2,(H,25,27)/t16-,17+/m1/s1
InChIKeyMDRFWBRDCUCXJT-SJORKVTESA-N
XLogP2.19
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (CID 90074791) is N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is O=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccc(C3CNC3)nc2)cc1)C(F)F.
What is the InChIKey of N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The InChIKey is MDRFWBRDCUCXJT-SJORKVTESA-N. The full InChI is InChI=1S/C19H20F3N3O2/c20-7-16(25-19(27)18(21)22)17(26)12-3-1-11(2-4-12)13-5-6-15(24-10-13)14-8-23-9-14/h1-6,10,14,16-18,23,26H,7-9H2,(H,25,27)/t16-,17+/m1/s1.
What are the key properties of N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 379.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 90074791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).