6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C30H30FN7O3 — CID 138703709

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(CNC(=O)C2CC2)cc1
InChIInChI=1S/C30H30FN7O3/c1-30(2,41)27(31)17-35-29(40)23-16-33-25(26-10-9-22-11-19(13-32)15-36-38(22)26)12-24(23)37-21-7-3-18(4-8-21)14-34-28(39)20-5-6-20/h3-4,7-12,15-16,20,27,41H,5-6,14,17H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/t27-/m1/s1
InChIKeyZKCQBMLWOPQHBJ-HHHXNRCGSA-N
MW555.61 g/mol
LogP3.88
Rot. Bonds10

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703709) has the molecular formula C30H30FN7O3 and a molecular weight of 555.61 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703709
Molecular FormulaC30H30FN7O3
Molecular Weight555.61 g/mol
Exact Mass555.24
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(CNC(=O)C2CC2)cc1
InChIInChI=1S/C30H30FN7O3/c1-30(2,41)27(31)17-35-29(40)23-16-33-25(26-10-9-22-11-19(13-32)15-36-38(22)26)12-24(23)37-21-7-3-18(4-8-21)14-34-28(39)20-5-6-20/h3-4,7-12,15-16,20,27,41H,5-6,14,17H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/t27-/m1/s1
InChIKeyZKCQBMLWOPQHBJ-HHHXNRCGSA-N
XLogP3.88
TPSA144.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703709) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(CNC(=O)C2CC2)cc1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is ZKCQBMLWOPQHBJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H30FN7O3/c1-30(2,41)27(31)17-35-29(40)23-16-33-25(26-10-9-22-11-19(13-32)15-36-38(22)26)12-24(23)37-21-7-3-18(4-8-21)14-34-28(39)20-5-6-20/h3-4,7-12,15-16,20,27,41H,5-6,14,17H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/t27-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 555.61 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[4-[(cyclopropanecarbonylamino)methyl]anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).