1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

C13H16F2N4O2 — CID 172894726

IUPAC1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(F)[C@H](Nc2cc(OC)ncn2)C1
InChIInChI=1S/C13H16F2N4O2/c1-3-12(20)19-5-4-13(14,15)9(7-19)18-10-6-11(21-2)17-8-16-10/h3,6,8-9H,1,4-5,7H2,2H3,(H,16,17,18)/t9-/m1/s1
InChIKeySYCZURKALXPALJ-SECBINFHSA-N
MW298.29 g/mol
LogP1.32
Rot. Bonds4

About 1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172894726) has the molecular formula C13H16F2N4O2 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID172894726
Molecular FormulaC13H16F2N4O2
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(F)[C@H](Nc2cc(OC)ncn2)C1
InChIInChI=1S/C13H16F2N4O2/c1-3-12(20)19-5-4-13(14,15)9(7-19)18-10-6-11(21-2)17-8-16-10/h3,6,8-9H,1,4-5,7H2,2H3,(H,16,17,18)/t9-/m1/s1
InChIKeySYCZURKALXPALJ-SECBINFHSA-N
XLogP1.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 172887676
4-hydroxy-N-(6-methoxypyrimidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 138043020
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-5-methylfuran-2-carboxamide
CID 172887689
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide
CID 172887668
4-[(6-methoxypyrimidin-4-yl)amino]-3-methyloxolane-3-carboxylic acid
CID 66318064
1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea
CID 172887719
N-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 75454069
N-[6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]acetamide
CID 175800552
N-(azetidin-3-yl)-6-methoxypyrimidin-4-amine
CID 66319421
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 172887707
[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 126887972
cis-(1R,3S)-3-[(6-methoxypyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 106322063

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (CID 172894726) is 1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(F)(F)[C@H](Nc2cc(OC)ncn2)C1.
What is the InChIKey of 1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SYCZURKALXPALJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H16F2N4O2/c1-3-12(20)19-5-4-13(14,15)9(7-19)18-10-6-11(21-2)17-8-16-10/h3,6,8-9H,1,4-5,7H2,2H3,(H,16,17,18)/t9-/m1/s1.
What are the key properties of 1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 298.29 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172894726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).