4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C15H17F4N5O2 — CID 88948224

IUPAC4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@@H](Nc1c(C(N)=O)cnn2cc(NC(=O)C(F)(F)F)cc12)C(C)(C)F
InChIInChI=1S/C15H17F4N5O2/c1-7(14(2,3)16)22-11-9(12(20)25)5-21-24-6-8(4-10(11)24)23-13(26)15(17,18)19/h4-7,22H,1-3H3,(H2,20,25)(H,23,26)/t7-/m1/s1
InChIKeyJIAMALFLJGANJH-SSDOTTSWSA-N
MW375.33 g/mol
LogP2.48
Rot. Bonds5

About 4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 88948224) has the molecular formula C15H17F4N5O2 and a molecular weight of 375.33 g/mol. Its IUPAC name is 4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID88948224
Molecular FormulaC15H17F4N5O2
Molecular Weight375.33 g/mol
Exact Mass375.13
IUPAC Name4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@@H](Nc1c(C(N)=O)cnn2cc(NC(=O)C(F)(F)F)cc12)C(C)(C)F
InChIInChI=1S/C15H17F4N5O2/c1-7(14(2,3)16)22-11-9(12(20)25)5-21-24-6-8(4-10(11)24)23-13(26)15(17,18)19/h4-7,22H,1-3H3,(H2,20,25)(H,23,26)/t7-/m1/s1
InChIKeyJIAMALFLJGANJH-SSDOTTSWSA-N
XLogP2.48
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 88948224) is 4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@@H](Nc1c(C(N)=O)cnn2cc(NC(=O)C(F)(F)F)cc12)C(C)(C)F.
What is the InChIKey of 4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is JIAMALFLJGANJH-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H17F4N5O2/c1-7(14(2,3)16)22-11-9(12(20)25)5-21-24-6-8(4-10(11)24)23-13(26)15(17,18)19/h4-7,22H,1-3H3,(H2,20,25)(H,23,26)/t7-/m1/s1.
What are the key properties of 4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 375.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 88948224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).