[(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

C18H19F3N6O2 — CID 139580381

IUPAC[(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1C[C@H](O)C[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)12-3-14(28)9-27(8-12)15(29)11-4-24-16(25-5-11)26-17(1-2-17)13-6-22-10-23-7-13/h4-7,10,12,14,28H,1-3,8-9H2,(H,24,25,26)/t12-,14+/m0/s1
InChIKeyYFIKGMYNVDZVBP-GXTWGEPZSA-N
MW408.38 g/mol
LogP1.75
Rot. Bonds4

About [(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

[(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (PubChem CID 139580381) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is [(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
PubChem CID139580381
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name[(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1C[C@H](O)C[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)12-3-14(28)9-27(8-12)15(29)11-4-24-16(25-5-11)26-17(1-2-17)13-6-22-10-23-7-13/h4-7,10,12,14,28H,1-3,8-9H2,(H,24,25,26)/t12-,14+/m0/s1
InChIKeyYFIKGMYNVDZVBP-GXTWGEPZSA-N
XLogP1.75
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of [(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (CID 139580381) is [(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is O=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1C[C@H](O)C[C@H](C(F)(F)F)C1.
What is the InChIKey of [(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The InChIKey is YFIKGMYNVDZVBP-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c19-18(20,21)12-3-14(28)9-27(8-12)15(29)11-4-24-16(25-5-11)26-17(1-2-17)13-6-22-10-23-7-13/h4-7,10,12,14,28H,1-3,8-9H2,(H,24,25,26)/t12-,14+/m0/s1.
What are the key properties of [(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
[(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone has a molecular weight of 408.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-hydroxy-5-(trifluoromethyl)piperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).