1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

C21H31FN6O3 — CID 172590065

IUPAC1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc(F)c(N3CCC[C@H](C(=O)N4CC[C@H](O)C4)C3)n2)CC1
InChIInChI=1S/C21H31FN6O3/c1-14(29)26-8-4-16(5-9-26)24-21-23-11-18(22)19(25-21)27-7-2-3-15(12-27)20(31)28-10-6-17(30)13-28/h11,15-17,30H,2-10,12-13H2,1H3,(H,23,24,25)/t15-,17-/m0/s1
InChIKeyMZKGRSGGEZMISW-RDJZCZTQSA-N
MW434.52 g/mol
LogP0.85
Rot. Bonds4

About 1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 172590065) has the molecular formula C21H31FN6O3 and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID172590065
Molecular FormulaC21H31FN6O3
Molecular Weight434.52 g/mol
Exact Mass434.24
IUPAC Name1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc(F)c(N3CCC[C@H](C(=O)N4CC[C@H](O)C4)C3)n2)CC1
InChIInChI=1S/C21H31FN6O3/c1-14(29)26-8-4-16(5-9-26)24-21-23-11-18(22)19(25-21)27-7-2-3-15(12-27)20(31)28-10-6-17(30)13-28/h11,15-17,30H,2-10,12-13H2,1H3,(H,23,24,25)/t15-,17-/m0/s1
InChIKeyMZKGRSGGEZMISW-RDJZCZTQSA-N
XLogP0.85
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 172590065) is 1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncc(F)c(N3CCC[C@H](C(=O)N4CC[C@H](O)C4)C3)n2)CC1.
What is the InChIKey of 1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is MZKGRSGGEZMISW-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H31FN6O3/c1-14(29)26-8-4-16(5-9-26)24-21-23-11-18(22)19(25-21)27-7-2-3-15(12-27)20(31)28-10-6-17(30)13-28/h11,15-17,30H,2-10,12-13H2,1H3,(H,23,24,25)/t15-,17-/m0/s1.
What are the key properties of 1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 434.52 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-fluoro-4-[(3S)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 172590065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).