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

C21H31FN6O3 — CID 172590162

IUPAC1-[4-[[5-fluoro-4-[(3S)-3-[(3R)-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-DOTOQJQBSA-N
MW434.52 g/mol
LogP0.85
Rot. Bonds4

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

1-[4-[[5-fluoro-4-[(3S)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 172590162) 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-[(3R)-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-[(3R)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID172590162
Molecular FormulaC21H31FN6O3
Molecular Weight434.52 g/mol
Exact Mass434.24
IUPAC Name1-[4-[[5-fluoro-4-[(3S)-3-[(3R)-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-DOTOQJQBSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-((5-fluoro-4-((S)-3-((S)-3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl)pyrimidin-2-yl)amino)piperidin-1-yl)ethan-1-one
CID 172590065
trans-(S)-1-(2-((4-acetamidocyclohexyl)amino)-5-fluoropyrimidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
CID 172590442
trans-(R)-1-(2-((4-acetamidocyclohexyl)amino)-5-fluoropyrimidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
CID 172590724
1'-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide
CID 56863879
(3S)-N-cyclopropyl-1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 95556528
(5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 57970974
(5R)-9-(4-amino-5-fluoropyrimidin-2-yl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 58653488
9-(4-Amino-5-fluoropyrimidin-2-yl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 66722352
4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 156313504
4-(3-Hydroxy-2-oxopyrrolidin-1-yl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 156313508
1-[4-[[5-Fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172590664
(3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid
CID 172591537

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-fluoro-4-[(3S)-3-[(3R)-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-[(3R)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 172590162) is 1-[4-[[5-fluoro-4-[(3S)-3-[(3R)-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-[(3R)-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-[(3R)-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-[(3R)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is MZKGRSGGEZMISW-DOTOQJQBSA-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-[(3R)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[5-fluoro-4-[(3S)-3-[(3R)-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-[(3R)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 172590162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).