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

C25H21F4N7O2 — CID 138703437

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H21F4N7O2/c1-24(2,38)21(26)13-33-23(37)17-12-31-19(20-5-4-16-7-14(9-30)10-34-36(16)20)8-18(17)35-15-3-6-22(32-11-15)25(27,28)29/h3-8,10-12,21,38H,13H2,1-2H3,(H,31,35)(H,33,37)/t21-/m1/s1
InChIKeyGCBHWHKYPWTZSZ-OAQYLSRUSA-N
MW527.48 g/mol
LogP4.26
Rot. Bonds7

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 138703437) has the molecular formula C25H21F4N7O2 and a molecular weight of 527.48 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]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-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
PubChem CID138703437
Molecular FormulaC25H21F4N7O2
Molecular Weight527.48 g/mol
Exact Mass527.17
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H21F4N7O2/c1-24(2,38)21(26)13-33-23(37)17-12-31-19(20-5-4-16-7-14(9-30)10-34-36(16)20)8-18(17)35-15-3-6-22(32-11-15)25(27,28)29/h3-8,10-12,21,38H,13H2,1-2H3,(H,31,35)(H,33,37)/t21-/m1/s1
InChIKeyGCBHWHKYPWTZSZ-OAQYLSRUSA-N
XLogP4.26
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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-[[6-(trifluoromethyl)-3-pyridinyl]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-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide (CID 138703437) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]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-[[6-(trifluoromethyl)-3-pyridinyl]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-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide?
The InChIKey is GCBHWHKYPWTZSZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21F4N7O2/c1-24(2,38)21(26)13-33-23(37)17-12-31-19(20-5-4-16-7-14(9-30)10-34-36(16)20)8-18(17)35-15-3-6-22(32-11-15)25(27,28)29/h3-8,10-12,21,38H,13H2,1-2H3,(H,31,35)(H,33,37)/t21-/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-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 527.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).