[(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone

C23H25F3N6O2 — CID 162669619

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone
SMILESO=C([C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1)N1CC[C@H](O)C1
InChIInChI=1S/C23H25F3N6O2/c24-23(25,26)17-11-29-22(31-20(17)16-10-28-18-4-2-1-3-15(16)18)30-13-5-6-19(27-9-13)21(34)32-8-7-14(33)12-32/h1-4,10-11,13-14,19,27-28,33H,5-9,12H2,(H,29,30,31)/t13-,14-,19+/m0/s1
InChIKeyDTNBKVWVJJDYHM-CKFHNAJUSA-N
MW474.49 g/mol
LogP2.77
Rot. Bonds4

About [(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone (PubChem CID 162669619) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone
PubChem CID162669619
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone
SMILESO=C([C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1)N1CC[C@H](O)C1
InChIInChI=1S/C23H25F3N6O2/c24-23(25,26)17-11-29-22(31-20(17)16-10-28-18-4-2-1-3-15(16)18)30-13-5-6-19(27-9-13)21(34)32-8-7-14(33)12-32/h1-4,10-11,13-14,19,27-28,33H,5-9,12H2,(H,29,30,31)/t13-,14-,19+/m0/s1
InChIKeyDTNBKVWVJJDYHM-CKFHNAJUSA-N
XLogP2.77
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone (CID 162669619) is [(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone is O=C([C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1)N1CC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone?
The InChIKey is DTNBKVWVJJDYHM-CKFHNAJUSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c24-23(25,26)17-11-29-22(31-20(17)16-10-28-18-4-2-1-3-15(16)18)30-13-5-6-19(27-9-13)21(34)32-8-7-14(33)12-32/h1-4,10-11,13-14,19,27-28,33H,5-9,12H2,(H,29,30,31)/t13-,14-,19+/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone has a molecular weight of 474.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-[(2R,5S)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-2-yl]methanone is sourced from PubChem (CID 162669619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).