4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C20H25N5O3 — CID 155532724

IUPAC4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(-c2cc3c(N[C@H](CO)CC(C)C)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C20H25N5O3/c1-12(2)6-15(11-26)24-19-16(20(21)27)9-23-25-10-14(7-17(19)25)13-4-5-18(28-3)22-8-13/h4-5,7-10,12,15,24,26H,6,11H2,1-3H3,(H2,21,27)/t15-/m0/s1
InChIKeyGSBYTPQPHDYKMO-HNNXBMFYSA-N
MW383.45 g/mol
LogP2.32
Rot. Bonds8

About 4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 155532724) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID155532724
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(-c2cc3c(N[C@H](CO)CC(C)C)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C20H25N5O3/c1-12(2)6-15(11-26)24-19-16(20(21)27)9-23-25-10-14(7-17(19)25)13-4-5-18(28-3)22-8-13/h4-5,7-10,12,15,24,26H,6,11H2,1-3H3,(H2,21,27)/t15-/m0/s1
InChIKeyGSBYTPQPHDYKMO-HNNXBMFYSA-N
XLogP2.32
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 155532724) is 4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is COc1ccc(-c2cc3c(N[C@H](CO)CC(C)C)c(C(N)=O)cnn3c2)cn1.
What is the InChIKey of 4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is GSBYTPQPHDYKMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-12(2)6-15(11-26)24-19-16(20(21)27)9-23-25-10-14(7-17(19)25)13-4-5-18(28-3)22-8-13/h4-5,7-10,12,15,24,26H,6,11H2,1-3H3,(H2,21,27)/t15-/m0/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 155532724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).