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

C29H32FN7O2S — CID 146435272

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)s1
InChIInChI=1S/C29H32FN7O2S/c1-17-32-15-26(40-17)19-4-6-20(7-5-19)36-23-11-24(25-9-8-21-10-18(12-31)13-35-37(21)25)33-14-22(23)28(38)34-16-27(30)29(2,3)39/h8-11,13-15,19-20,27,39H,4-7,16H2,1-3H3,(H,33,36)(H,34,38)/t19?,20?,27-/m1/s1
InChIKeyICRRAGVFXXLDAP-HRYTWTRCSA-N
MW561.69 g/mol
LogP5.01
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 146435272) has the molecular formula C29H32FN7O2S and a molecular weight of 561.69 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]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-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
PubChem CID146435272
Molecular FormulaC29H32FN7O2S
Molecular Weight561.69 g/mol
Exact Mass561.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)s1
InChIInChI=1S/C29H32FN7O2S/c1-17-32-15-26(40-17)19-4-6-20(7-5-19)36-23-11-24(25-9-8-21-10-18(12-31)13-35-37(21)25)33-14-22(23)28(38)34-16-27(30)29(2,3)39/h8-11,13-15,19-20,27,39H,4-7,16H2,1-3H3,(H,33,36)(H,34,38)/t19?,20?,27-/m1/s1
InChIKeyICRRAGVFXXLDAP-HRYTWTRCSA-N
XLogP5.01
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]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-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide (CID 146435272) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]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-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]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-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide is Cc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)s1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is ICRRAGVFXXLDAP-HRYTWTRCSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c1-17-32-15-26(40-17)19-4-6-20(7-5-19)36-23-11-24(25-9-8-21-10-18(12-31)13-35-37(21)25)33-14-22(23)28(38)34-16-27(30)29(2,3)39/h8-11,13-15,19-20,27,39H,4-7,16H2,1-3H3,(H,33,36)(H,34,38)/t19?,20?,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-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 561.69 g/mol, XLogP of 5.01, 8 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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 146435272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).