1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

C19H23FN6O — CID 122518605

IUPAC1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](CNc2nc(C3=CNC4NC=CC=C34)ncc2F)C1
InChIInChI=1S/C19H23FN6O/c1-12(27)26-7-3-4-13(11-26)8-22-19-16(20)10-24-18(25-19)15-9-23-17-14(15)5-2-6-21-17/h2,5-6,9-10,13,17,21,23H,3-4,7-8,11H2,1H3,(H,22,24,25)/t13-,17?/m1/s1
InChIKeyKUYSXSJBLNRNHJ-FWJOYPJLSA-N
MW370.43 g/mol
LogP1.60
Rot. Bonds4

About 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 122518605) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID122518605
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](CNc2nc(C3=CNC4NC=CC=C34)ncc2F)C1
InChIInChI=1S/C19H23FN6O/c1-12(27)26-7-3-4-13(11-26)8-22-19-16(20)10-24-18(25-19)15-9-23-17-14(15)5-2-6-21-17/h2,5-6,9-10,13,17,21,23H,3-4,7-8,11H2,1H3,(H,22,24,25)/t13-,17?/m1/s1
InChIKeyKUYSXSJBLNRNHJ-FWJOYPJLSA-N
XLogP1.60
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (CID 122518605) is 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](CNc2nc(C3=CNC4NC=CC=C34)ncc2F)C1.
What is the InChIKey of 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is KUYSXSJBLNRNHJ-FWJOYPJLSA-N. The full InChI is InChI=1S/C19H23FN6O/c1-12(27)26-7-3-4-13(11-26)8-22-19-16(20)10-24-18(25-19)15-9-23-17-14(15)5-2-6-21-17/h2,5-6,9-10,13,17,21,23H,3-4,7-8,11H2,1H3,(H,22,24,25)/t13-,17?/m1/s1.
What are the key properties of 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 370.43 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122518605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).