6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide

C29H32FN9O3 — CID 139316114

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2CCN(C3COC3)C2)c1
InChIInChI=1S/C29H32FN9O3/c1-29(2,41)27(30)13-33-28(40)23-12-32-25(26-4-3-20-7-18(9-31)10-35-39(20)26)8-24(23)36-19-11-34-38(14-19)21-5-6-37(15-21)22-16-42-17-22/h3-4,7-8,10-12,14,21-22,27,41H,5-6,13,15-17H2,1-2H3,(H,32,36)(H,33,40)/t21?,27-/m1/s1
InChIKeyLAUMCCBBPRXQDX-IAIRZMIISA-N
MW573.63 g/mol
LogP2.69
Rot. Bonds9

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide (PubChem CID 139316114) has the molecular formula C29H32FN9O3 and a molecular weight of 573.63 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
PubChem CID139316114
Molecular FormulaC29H32FN9O3
Molecular Weight573.63 g/mol
Exact Mass573.26
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2CCN(C3COC3)C2)c1
InChIInChI=1S/C29H32FN9O3/c1-29(2,41)27(30)13-33-28(40)23-12-32-25(26-4-3-20-7-18(9-31)10-35-39(20)26)8-24(23)36-19-11-34-38(14-19)21-5-6-37(15-21)22-16-42-17-22/h3-4,7-8,10-12,14,21-22,27,41H,5-6,13,15-17H2,1-2H3,(H,32,36)(H,33,40)/t21?,27-/m1/s1
InChIKeyLAUMCCBBPRXQDX-IAIRZMIISA-N
XLogP2.69
TPSA145.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide (CID 139316114) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2CCN(C3COC3)C2)c1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is LAUMCCBBPRXQDX-IAIRZMIISA-N. The full InChI is InChI=1S/C29H32FN9O3/c1-29(2,41)27(30)13-33-28(40)23-12-32-25(26-4-3-20-7-18(9-31)10-35-39(20)26)8-24(23)36-19-11-34-38(14-19)21-5-6-37(15-21)22-16-42-17-22/h3-4,7-8,10-12,14,21-22,27,41H,5-6,13,15-17H2,1-2H3,(H,32,36)(H,33,40)/t21?,27-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 573.63 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 139316114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).