2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone

C16H19F3N6O — CID 154878103

IUPAC2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone
SMILESCc1cc(C(F)F)n(CC(=O)N2CCC[C@H](Nc3ncc(F)cn3)C2)n1
InChIInChI=1S/C16H19F3N6O/c1-10-5-13(15(18)19)25(23-10)9-14(26)24-4-2-3-12(8-24)22-16-20-6-11(17)7-21-16/h5-7,12,15H,2-4,8-9H2,1H3,(H,20,21,22)/t12-/m0/s1
InChIKeyVIOYJDZEPMUXBF-LBPRGKRZSA-N
MW368.36 g/mol
LogP2.16
Rot. Bonds5

About 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone

2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone (PubChem CID 154878103) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone
PubChem CID154878103
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone
SMILESCc1cc(C(F)F)n(CC(=O)N2CCC[C@H](Nc3ncc(F)cn3)C2)n1
InChIInChI=1S/C16H19F3N6O/c1-10-5-13(15(18)19)25(23-10)9-14(26)24-4-2-3-12(8-24)22-16-20-6-11(17)7-21-16/h5-7,12,15H,2-4,8-9H2,1H3,(H,20,21,22)/t12-/m0/s1
InChIKeyVIOYJDZEPMUXBF-LBPRGKRZSA-N
XLogP2.16
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone (CID 154878103) is 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone is Cc1cc(C(F)F)n(CC(=O)N2CCC[C@H](Nc3ncc(F)cn3)C2)n1.
What is the InChIKey of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is VIOYJDZEPMUXBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-10-5-13(15(18)19)25(23-10)9-14(26)24-4-2-3-12(8-24)22-16-20-6-11(17)7-21-16/h5-7,12,15H,2-4,8-9H2,1H3,(H,20,21,22)/t12-/m0/s1.
What are the key properties of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 368.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 154878103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).