[(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone

C19H27F2N5O2 — CID 166854186

IUPAC[(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
SMILESN[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncccn2)CC1(F)F
InChIInChI=1S/C19H27F2N5O2/c20-19(21)12-25(18-23-7-2-8-24-18)10-6-16(19)28-11-15-14(22)3-1-9-26(15)17(27)13-4-5-13/h2,7-8,13-16H,1,3-6,9-12,22H2/t14-,15-,16?/m0/s1
InChIKeyCNYDFXPLGDNDKC-KSCSMHSMSA-N
MW395.45 g/mol
LogP1.44
Rot. Bonds5

About [(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone

[(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 166854186) has the molecular formula C19H27F2N5O2 and a molecular weight of 395.45 g/mol. Its IUPAC name is [(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
PubChem CID166854186
Molecular FormulaC19H27F2N5O2
Molecular Weight395.45 g/mol
Exact Mass395.21
IUPAC Name[(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
SMILESN[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncccn2)CC1(F)F
InChIInChI=1S/C19H27F2N5O2/c20-19(21)12-25(18-23-7-2-8-24-18)10-6-16(19)28-11-15-14(22)3-1-9-26(15)17(27)13-4-5-13/h2,7-8,13-16H,1,3-6,9-12,22H2/t14-,15-,16?/m0/s1
InChIKeyCNYDFXPLGDNDKC-KSCSMHSMSA-N
XLogP1.44
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone (CID 166854186) is [(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone is N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncccn2)CC1(F)F.
What is the InChIKey of [(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is CNYDFXPLGDNDKC-KSCSMHSMSA-N. The full InChI is InChI=1S/C19H27F2N5O2/c20-19(21)12-25(18-23-7-2-8-24-18)10-6-16(19)28-11-15-14(22)3-1-9-26(15)17(27)13-4-5-13/h2,7-8,13-16H,1,3-6,9-12,22H2/t14-,15-,16?/m0/s1.
What are the key properties of [(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
[(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 395.45 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 166854186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).