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

C25H30FN7O2 — CID 138703407

IUPAC4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-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(N)CC1
InChIInChI=1S/C25H30FN7O2/c1-25(2,35)23(26)14-30-24(34)19-13-29-21(10-20(19)32-17-5-3-16(28)4-6-17)22-8-7-18-9-15(11-27)12-31-33(18)22/h7-10,12-13,16-17,23,35H,3-6,14,28H2,1-2H3,(H,29,32)(H,30,34)/t16?,17?,23-/m1/s1
InChIKeyBKCHWCDBZORKDL-PVWAMWICSA-N
MW479.56 g/mol
LogP2.79
Rot. Bonds7

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

4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703407) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703407
Molecular FormulaC25H30FN7O2
Molecular Weight479.56 g/mol
Exact Mass479.24
IUPAC Name4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-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(N)CC1
InChIInChI=1S/C25H30FN7O2/c1-25(2,35)23(26)14-30-24(34)19-13-29-21(10-20(19)32-17-5-3-16(28)4-6-17)22-8-7-18-9-15(11-27)12-31-33(18)22/h7-10,12-13,16-17,23,35H,3-6,14,28H2,1-2H3,(H,29,32)(H,30,34)/t16?,17?,23-/m1/s1
InChIKeyBKCHWCDBZORKDL-PVWAMWICSA-N
XLogP2.79
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703407) is 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-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(N)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is BKCHWCDBZORKDL-PVWAMWICSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-25(2,35)23(26)14-30-24(34)19-13-29-21(10-20(19)32-17-5-3-16(28)4-6-17)22-8-7-18-9-15(11-27)12-31-33(18)22/h7-10,12-13,16-17,23,35H,3-6,14,28H2,1-2H3,(H,29,32)(H,30,34)/t16?,17?,23-/m1/s1.
What are the key properties of 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).