6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C30H33F3N8O2 — CID 146423152

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCc1c(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)cnn1C(F)F
InChIInChI=1S/C30H33F3N8O2/c1-17-22(15-38-40(17)29(32)33)19-4-6-20(7-5-19)39-24-11-25(26-9-8-21-10-18(12-34)13-37-41(21)26)35-14-23(24)28(42)36-16-27(31)30(2,3)43/h8-11,13-15,19-20,27,29,43H,4-7,16H2,1-3H3,(H,35,39)(H,36,42)/t19?,20?,27-/m1/s1
InChIKeyWRVUKGDACAQUQL-HRYTWTRCSA-N
MW594.64 g/mol
LogP5.15
Rot. Bonds9

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146423152) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]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-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID146423152
Molecular FormulaC30H33F3N8O2
Molecular Weight594.64 g/mol
Exact Mass594.27
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCc1c(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)cnn1C(F)F
InChIInChI=1S/C30H33F3N8O2/c1-17-22(15-38-40(17)29(32)33)19-4-6-20(7-5-19)39-24-11-25(26-9-8-21-10-18(12-34)13-37-41(21)26)35-14-23(24)28(42)36-16-27(31)30(2,3)43/h8-11,13-15,19-20,27,29,43H,4-7,16H2,1-3H3,(H,35,39)(H,36,42)/t19?,20?,27-/m1/s1
InChIKeyWRVUKGDACAQUQL-HRYTWTRCSA-N
XLogP5.15
TPSA133.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]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-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]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-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 146423152) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]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-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]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-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is Cc1c(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)cnn1C(F)F.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is WRVUKGDACAQUQL-HRYTWTRCSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c1-17-22(15-38-40(17)29(32)33)19-4-6-20(7-5-19)39-24-11-25(26-9-8-21-10-18(12-34)13-37-41(21)26)35-14-23(24)28(42)36-16-27(31)30(2,3)43/h8-11,13-15,19-20,27,29,43H,4-7,16H2,1-3H3,(H,35,39)(H,36,42)/t19?,20?,27-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146423152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).