(3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid

C17H24FN5O3 — CID 172591537

IUPAC(3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCC(=O)N1CCC(Nc2ncc(F)c(N3CCC[C@H](C(=O)O)C3)n2)CC1
InChIInChI=1S/C17H24FN5O3/c1-11(24)22-7-4-13(5-8-22)20-17-19-9-14(18)15(21-17)23-6-2-3-12(10-23)16(25)26/h9,12-13H,2-8,10H2,1H3,(H,25,26)(H,19,20,21)/t12-/m0/s1
InChIKeyDZYBRCXPOPZRBM-LBPRGKRZSA-N
MW365.41 g/mol
LogP1.34
Rot. Bonds4

About (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid

(3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 172591537) has the molecular formula C17H24FN5O3 and a molecular weight of 365.41 g/mol. Its IUPAC name is (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID172591537
Molecular FormulaC17H24FN5O3
Molecular Weight365.41 g/mol
Exact Mass365.19
IUPAC Name(3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCC(=O)N1CCC(Nc2ncc(F)c(N3CCC[C@H](C(=O)O)C3)n2)CC1
InChIInChI=1S/C17H24FN5O3/c1-11(24)22-7-4-13(5-8-22)20-17-19-9-14(18)15(21-17)23-6-2-3-12(10-23)16(25)26/h9,12-13H,2-8,10H2,1H3,(H,25,26)(H,19,20,21)/t12-/m0/s1
InChIKeyDZYBRCXPOPZRBM-LBPRGKRZSA-N
XLogP1.34
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid (CID 172591537) is (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid is CC(=O)N1CCC(Nc2ncc(F)c(N3CCC[C@H](C(=O)O)C3)n2)CC1.
What is the InChIKey of (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is DZYBRCXPOPZRBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24FN5O3/c1-11(24)22-7-4-13(5-8-22)20-17-19-9-14(18)15(21-17)23-6-2-3-12(10-23)16(25)26/h9,12-13H,2-8,10H2,1H3,(H,25,26)(H,19,20,21)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid?
(3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 172591537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).