1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol

C13H16F3N5O — CID 122154461

IUPAC1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol
SMILESOC(CN1CCC(Nc2ccc3nccn3n2)C1)C(F)(F)F
InChIInChI=1S/C13H16F3N5O/c14-13(15,16)10(22)8-20-5-3-9(7-20)18-11-1-2-12-17-4-6-21(12)19-11/h1-2,4,6,9-10,22H,3,5,7-8H2,(H,18,19)
InChIKeyJRLWNUBKZFLNMG-UHFFFAOYSA-N
MW315.30 g/mol
LogP1.14
Rot. Bonds4

About 1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol

1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol (PubChem CID 122154461) has the molecular formula C13H16F3N5O and a molecular weight of 315.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol
PubChem CID122154461
Molecular FormulaC13H16F3N5O
Molecular Weight315.30 g/mol
Exact Mass315.13
IUPAC Name1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol
SMILESOC(CN1CCC(Nc2ccc3nccn3n2)C1)C(F)(F)F
InChIInChI=1S/C13H16F3N5O/c14-13(15,16)10(22)8-20-5-3-9(7-20)18-11-1-2-12-17-4-6-21(12)19-11/h1-2,4,6,9-10,22H,3,5,7-8H2,(H,18,19)
InChIKeyJRLWNUBKZFLNMG-UHFFFAOYSA-N
XLogP1.14
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol (CID 122154461) is 1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol is OC(CN1CCC(Nc2ccc3nccn3n2)C1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is JRLWNUBKZFLNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O/c14-13(15,16)10(22)8-20-5-3-9(7-20)18-11-1-2-12-17-4-6-21(12)19-11/h1-2,4,6,9-10,22H,3,5,7-8H2,(H,18,19).
What are the key properties of 1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 315.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 122154461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).