7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C23H22FN9O — CID 146345415

IUPAC7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESC[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C[C@@H](F)C(C)(C)O)nn1
InChIInChI=1S/C23H22FN9O/c1-14(8-25)29-18-7-19(21-5-4-16-6-15(9-26)10-28-33(16)21)27-11-17(18)20-12-32(31-30-20)13-22(24)23(2,3)34/h4-7,10-12,14,22,34H,13H2,1-3H3,(H,27,29)/t14-,22-/m1/s1
InChIKeyLBQSAAKBPQVFHG-JLCFBVMHSA-N
MW459.49 g/mol
LogP2.96
Rot. Bonds7

About 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345415) has the molecular formula C23H22FN9O and a molecular weight of 459.49 g/mol. Its IUPAC name is 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146345415
Molecular FormulaC23H22FN9O
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESC[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C[C@@H](F)C(C)(C)O)nn1
InChIInChI=1S/C23H22FN9O/c1-14(8-25)29-18-7-19(21-5-4-16-6-15(9-26)10-28-33(16)21)27-11-17(18)20-12-32(31-30-20)13-22(24)23(2,3)34/h4-7,10-12,14,22,34H,13H2,1-3H3,(H,27,29)/t14-,22-/m1/s1
InChIKeyLBQSAAKBPQVFHG-JLCFBVMHSA-N
XLogP2.96
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345415) is 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is C[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C[C@@H](F)C(C)(C)O)nn1.
What is the InChIKey of 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is LBQSAAKBPQVFHG-JLCFBVMHSA-N. The full InChI is InChI=1S/C23H22FN9O/c1-14(8-25)29-18-7-19(21-5-4-16-6-15(9-26)10-28-33(16)21)27-11-17(18)20-12-32(31-30-20)13-22(24)23(2,3)34/h4-7,10-12,14,22,34H,13H2,1-3H3,(H,27,29)/t14-,22-/m1/s1.
What are the key properties of 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 459.49 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).