3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

C19H19ClF4N6O — CID 90161907

IUPAC3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)C(F)(F)F
InChIInChI=1S/C19H19ClF4N6O/c20-10-4-12-13(6-26-16(12)25-5-10)17-27-7-14(21)18(29-17)28-11-2-1-3-30(8-11)9-15(31)19(22,23)24/h4-7,11,15,31H,1-3,8-9H2,(H,25,26)(H,27,28,29)/t11-,15?/m0/s1
InChIKeyOPNQODFNAFECCW-VPHXOMNUSA-N
MW458.85 g/mol
LogP3.61
Rot. Bonds5

About 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 90161907) has the molecular formula C19H19ClF4N6O and a molecular weight of 458.85 g/mol. Its IUPAC name is 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID90161907
Molecular FormulaC19H19ClF4N6O
Molecular Weight458.85 g/mol
Exact Mass458.12
IUPAC Name3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)C(F)(F)F
InChIInChI=1S/C19H19ClF4N6O/c20-10-4-12-13(6-26-16(12)25-5-10)17-27-7-14(21)18(29-17)28-11-2-1-3-30(8-11)9-15(31)19(22,23)24/h4-7,11,15,31H,1-3,8-9H2,(H,25,26)(H,27,28,29)/t11-,15?/m0/s1
InChIKeyOPNQODFNAFECCW-VPHXOMNUSA-N
XLogP3.61
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 90161907) is 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is OC(CN1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)C(F)(F)F.
What is the InChIKey of 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is OPNQODFNAFECCW-VPHXOMNUSA-N. The full InChI is InChI=1S/C19H19ClF4N6O/c20-10-4-12-13(6-26-16(12)25-5-10)17-27-7-14(21)18(29-17)28-11-2-1-3-30(8-11)9-15(31)19(22,23)24/h4-7,11,15,31H,1-3,8-9H2,(H,25,26)(H,27,28,29)/t11-,15?/m0/s1.
What are the key properties of 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 458.85 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 90161907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).