1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one

C18H17ClF2N4O2 — CID 175632195

IUPAC1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C(C(F)F)COC[C@H]1c1cc(Cl)nc(-c2cc(C)ncn2)c1
InChIInChI=1S/C18H17ClF2N4O2/c1-3-17(26)25-14(7-27-8-15(25)18(20)21)11-5-13(24-16(19)6-11)12-4-10(2)22-9-23-12/h3-6,9,14-15,18H,1,7-8H2,2H3/t14-,15?/m0/s1
InChIKeyWSKNGHHBSDIPKF-MLCCFXAWSA-N
MW394.81 g/mol
LogP3.22
Rot. Bonds4

About 1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one

1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one (PubChem CID 175632195) has the molecular formula C18H17ClF2N4O2 and a molecular weight of 394.81 g/mol. Its IUPAC name is 1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
PubChem CID175632195
Molecular FormulaC18H17ClF2N4O2
Molecular Weight394.81 g/mol
Exact Mass394.10
IUPAC Name1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C(C(F)F)COC[C@H]1c1cc(Cl)nc(-c2cc(C)ncn2)c1
InChIInChI=1S/C18H17ClF2N4O2/c1-3-17(26)25-14(7-27-8-15(25)18(20)21)11-5-13(24-16(19)6-11)12-4-10(2)22-9-23-12/h3-6,9,14-15,18H,1,7-8H2,2H3/t14-,15?/m0/s1
InChIKeyWSKNGHHBSDIPKF-MLCCFXAWSA-N
XLogP3.22
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-(2-chloro-6-imidazo[1,2-a]pyridin-7-yl-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632166
1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 177307163
1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 171499553
1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one
CID 171499534
tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate
CID 175633386
6-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]pyrimidin-4-amine
CID 177307098
6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590800
6-[6-chloro-4-[4-[(S)-methylsulfinyl]-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-5-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590580
6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590916
1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 171499540
(E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one
CID 176590697
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one (CID 175632195) is 1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1C(C(F)F)COC[C@H]1c1cc(Cl)nc(-c2cc(C)ncn2)c1.
What is the InChIKey of 1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The InChIKey is WSKNGHHBSDIPKF-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H17ClF2N4O2/c1-3-17(26)25-14(7-27-8-15(25)18(20)21)11-5-13(24-16(19)6-11)12-4-10(2)22-9-23-12/h3-6,9,14-15,18H,1,7-8H2,2H3/t14-,15?/m0/s1.
What are the key properties of 1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one has a molecular weight of 394.81 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 175632195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).