1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

C17H15ClF3N5O2 — CID 156887027

IUPAC1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnn2cc(Cl)cc12
InChIInChI=1S/C17H15ClF3N5O2/c1-9(28-2)15-12(7-23-26-8-10(18)5-13(15)26)25-16(27)24-11-3-4-22-14(6-11)17(19,20)21/h3-9H,1-2H3,(H2,22,24,25,27)/t9-/m0/s1
InChIKeyHYVMIIRNQHZSOJ-VIFPVBQESA-N
MW413.79 g/mol
LogP4.75
Rot. Bonds4

About 1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 156887027) has the molecular formula C17H15ClF3N5O2 and a molecular weight of 413.79 g/mol. Its IUPAC name is 1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID156887027
Molecular FormulaC17H15ClF3N5O2
Molecular Weight413.79 g/mol
Exact Mass413.09
IUPAC Name1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnn2cc(Cl)cc12
InChIInChI=1S/C17H15ClF3N5O2/c1-9(28-2)15-12(7-23-26-8-10(18)5-13(15)26)25-16(27)24-11-3-4-22-14(6-11)17(19,20)21/h3-9H,1-2H3,(H2,22,24,25,27)/t9-/m0/s1
InChIKeyHYVMIIRNQHZSOJ-VIFPVBQESA-N
XLogP4.75
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 156887027) is 1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is CO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnn2cc(Cl)cc12.
What is the InChIKey of 1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is HYVMIIRNQHZSOJ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15ClF3N5O2/c1-9(28-2)15-12(7-23-26-8-10(18)5-13(15)26)25-16(27)24-11-3-4-22-14(6-11)17(19,20)21/h3-9H,1-2H3,(H2,22,24,25,27)/t9-/m0/s1.
What are the key properties of 1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 413.79 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-[(1S)-1-methoxyethyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 156887027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).