4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide

C18H20N4O3 — CID 155533995

IUPAC4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@@H](O)[C@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIInChI=1S/C18H20N4O3/c1-11(24)15(10-23)21-17-14(18(19)25)8-20-22-9-13(7-16(17)22)12-5-3-2-4-6-12/h2-9,11,15,21,23-24H,10H2,1H3,(H2,19,25)/t11-,15+/m1/s1
InChIKeyPRWQQLFMBINSAW-ABAIWWIYSA-N
MW340.38 g/mol
LogP1.25
Rot. Bonds6

About 4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 155533995) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID155533995
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@@H](O)[C@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIInChI=1S/C18H20N4O3/c1-11(24)15(10-23)21-17-14(18(19)25)8-20-22-9-13(7-16(17)22)12-5-3-2-4-6-12/h2-9,11,15,21,23-24H,10H2,1H3,(H2,19,25)/t11-,15+/m1/s1
InChIKeyPRWQQLFMBINSAW-ABAIWWIYSA-N
XLogP1.25
TPSA112.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide (CID 155533995) is 4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@@H](O)[C@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12.
What is the InChIKey of 4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is PRWQQLFMBINSAW-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11(24)15(10-23)21-17-14(18(19)25)8-20-22-9-13(7-16(17)22)12-5-3-2-4-6-12/h2-9,11,15,21,23-24H,10H2,1H3,(H2,19,25)/t11-,15+/m1/s1.
What are the key properties of 4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 155533995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).