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

C25H29FN6O3 — CID 138704547

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C25H29FN6O3/c1-25(2,35)23(26)14-29-24(34)19-13-28-21(10-20(19)31-16-4-3-5-18(33)9-16)22-7-6-17-8-15(11-27)12-30-32(17)22/h6-8,10,12-13,16,18,23,33,35H,3-5,9,14H2,1-2H3,(H,28,31)(H,29,34)/t16-,18-,23+/m0/s1
InChIKeyVJAJARPZAWZHFK-TXBYWVTISA-N
MW480.54 g/mol
LogP2.82
Rot. Bonds7

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 138704547) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,3S)-3-hydroxycyclohexyl]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-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide
PubChem CID138704547
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C25H29FN6O3/c1-25(2,35)23(26)14-29-24(34)19-13-28-21(10-20(19)31-16-4-3-5-18(33)9-16)22-7-6-17-8-15(11-27)12-30-32(17)22/h6-8,10,12-13,16,18,23,33,35H,3-5,9,14H2,1-2H3,(H,28,31)(H,29,34)/t16-,18-,23+/m0/s1
InChIKeyVJAJARPZAWZHFK-TXBYWVTISA-N
XLogP2.82
TPSA135.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,3S)-3-hydroxycyclohexyl]amino]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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,3S)-3-hydroxycyclohexyl]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-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide (CID 138704547) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,3S)-3-hydroxycyclohexyl]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-[[(1S,3S)-3-hydroxycyclohexyl]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-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@H]1CCC[C@H](O)C1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is VJAJARPZAWZHFK-TXBYWVTISA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-25(2,35)23(26)14-29-24(34)19-13-28-21(10-20(19)31-16-4-3-5-18(33)9-16)22-7-6-17-8-15(11-27)12-30-32(17)22/h6-8,10,12-13,16,18,23,33,35H,3-5,9,14H2,1-2H3,(H,28,31)(H,29,34)/t16-,18-,23+/m0/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-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).