6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C28H31F3N6O2 — CID 138703523

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(C(F)F)(CC1)CC2
InChIInChI=1S/C28H31F3N6O2/c1-26(2,39)23(29)16-34-24(38)19-15-33-21(22-4-3-18-11-17(13-32)14-35-37(18)22)12-20(19)36-28-8-5-27(6-9-28,7-10-28)25(30)31/h3-4,11-12,14-15,23,25,39H,5-10,16H2,1-2H3,(H,33,36)(H,34,38)/t23-,27?,28?/m1/s1
InChIKeyMDLMPTFXUUVKMK-YHHYGRTJSA-N
MW540.59 g/mol
LogP4.88
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703523) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-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-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703523
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(C(F)F)(CC1)CC2
InChIInChI=1S/C28H31F3N6O2/c1-26(2,39)23(29)16-34-24(38)19-15-33-21(22-4-3-18-11-17(13-32)14-35-37(18)22)12-20(19)36-28-8-5-27(6-9-28,7-10-28)25(30)31/h3-4,11-12,14-15,23,25,39H,5-10,16H2,1-2H3,(H,33,36)(H,34,38)/t23-,27?,28?/m1/s1
InChIKeyMDLMPTFXUUVKMK-YHHYGRTJSA-N
XLogP4.88
TPSA115.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]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)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-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-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703523) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-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-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-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-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-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)cc1NC12CCC(C(F)F)(CC1)CC2.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is MDLMPTFXUUVKMK-YHHYGRTJSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-26(2,39)23(29)16-34-24(38)19-15-33-21(22-4-3-18-11-17(13-32)14-35-37(18)22)12-20(19)36-28-8-5-27(6-9-28,7-10-28)25(30)31/h3-4,11-12,14-15,23,25,39H,5-10,16H2,1-2H3,(H,33,36)(H,34,38)/t23-,27?,28?/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).