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

C29H30F3N7O2S — CID 146423242

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)-1,3-thiazol-5-yl]cyclohexyl]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)cc1NC1CCC(c2cnc(C(F)F)s2)CC1
InChIInChI=1S/C29H30F3N7O2S/c1-29(2,41)25(30)15-35-27(40)20-13-34-22(23-8-7-19-9-16(11-33)12-37-39(19)23)10-21(20)38-18-5-3-17(4-6-18)24-14-36-28(42-24)26(31)32/h7-10,12-14,17-18,25-26,41H,3-6,15H2,1-2H3,(H,34,38)(H,35,40)/t17?,18?,25-/m1/s1
InChIKeyVTNLFNVFTIRBIK-ZQYQLRQTSA-N
MW597.67 g/mol
LogP5.64
Rot. Bonds9

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)-1,3-thiazol-5-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-[2-(difluoromethyl)-1,3-thiazol-5-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146423242) has the molecular formula C29H30F3N7O2S and a molecular weight of 597.67 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)-1,3-thiazol-5-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-[2-(difluoromethyl)-1,3-thiazol-5-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID146423242
Molecular FormulaC29H30F3N7O2S
Molecular Weight597.67 g/mol
Exact Mass597.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)-1,3-thiazol-5-yl]cyclohexyl]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)cc1NC1CCC(c2cnc(C(F)F)s2)CC1
InChIInChI=1S/C29H30F3N7O2S/c1-29(2,41)25(30)15-35-27(40)20-13-34-22(23-8-7-19-9-16(11-33)12-37-39(19)23)10-21(20)38-18-5-3-17(4-6-18)24-14-36-28(42-24)26(31)32/h7-10,12-14,17-18,25-26,41H,3-6,15H2,1-2H3,(H,34,38)(H,35,40)/t17?,18?,25-/m1/s1
InChIKeyVTNLFNVFTIRBIK-ZQYQLRQTSA-N
XLogP5.64
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)-1,3-thiazol-5-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-[2-(difluoromethyl)-1,3-thiazol-5-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-[2-(difluoromethyl)-1,3-thiazol-5-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 146423242) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)-1,3-thiazol-5-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-[2-(difluoromethyl)-1,3-thiazol-5-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-[2-(difluoromethyl)-1,3-thiazol-5-yl]cyclohexyl]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)cc1NC1CCC(c2cnc(C(F)F)s2)CC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)-1,3-thiazol-5-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is VTNLFNVFTIRBIK-ZQYQLRQTSA-N. The full InChI is InChI=1S/C29H30F3N7O2S/c1-29(2,41)25(30)15-35-27(40)20-13-34-22(23-8-7-19-9-16(11-33)12-37-39(19)23)10-21(20)38-18-5-3-17(4-6-18)24-14-36-28(42-24)26(31)32/h7-10,12-14,17-18,25-26,41H,3-6,15H2,1-2H3,(H,34,38)(H,35,40)/t17?,18?,25-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)-1,3-thiazol-5-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-[2-(difluoromethyl)-1,3-thiazol-5-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 597.67 g/mol, XLogP of 5.64, 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-[2-(difluoromethyl)-1,3-thiazol-5-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146423242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).