1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one

C20H24ClFN6O — CID 122518740

IUPAC1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@H](Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1
InChIInChI=1S/C20H24ClFN6O/c1-11(2)20(29)28-5-3-4-13(10-28)26-19-16(22)9-25-18(27-19)15-8-24-17-14(15)6-12(21)7-23-17/h6-9,11,13,17,23-24H,3-5,10H2,1-2H3,(H,25,26,27)/t13-,17?/m0/s1
InChIKeySUWBXLBISJQWDG-CWQZNGJJSA-N
MW418.90 g/mol
LogP2.55
Rot. Bonds4

About 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 122518740) has the molecular formula C20H24ClFN6O and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID122518740
Molecular FormulaC20H24ClFN6O
Molecular Weight418.90 g/mol
Exact Mass418.17
IUPAC Name1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@H](Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1
InChIInChI=1S/C20H24ClFN6O/c1-11(2)20(29)28-5-3-4-13(10-28)26-19-16(22)9-25-18(27-19)15-8-24-17-14(15)6-12(21)7-23-17/h6-9,11,13,17,23-24H,3-5,10H2,1-2H3,(H,25,26,27)/t13-,17?/m0/s1
InChIKeySUWBXLBISJQWDG-CWQZNGJJSA-N
XLogP2.55
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one (CID 122518740) is 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC[C@H](Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1.
What is the InChIKey of 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is SUWBXLBISJQWDG-CWQZNGJJSA-N. The full InChI is InChI=1S/C20H24ClFN6O/c1-11(2)20(29)28-5-3-4-13(10-28)26-19-16(22)9-25-18(27-19)15-8-24-17-14(15)6-12(21)7-23-17/h6-9,11,13,17,23-24H,3-5,10H2,1-2H3,(H,25,26,27)/t13-,17?/m0/s1.
What are the key properties of 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one?
1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 418.90 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 122518740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).