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

C26H31FN6O3 — CID 139316396

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-methoxycyclohexyl]amino]pyridine-3-carboxamide
SMILESCOC1CCC[C@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C26H31FN6O3/c1-26(2,35)24(27)15-30-25(34)20-14-29-22(11-21(20)32-17-5-4-6-19(10-17)36-3)23-8-7-18-9-16(12-28)13-31-33(18)23/h7-9,11,13-14,17,19,24,35H,4-6,10,15H2,1-3H3,(H,29,32)(H,30,34)/t17-,19?,24+/m0/s1
InChIKeySHTAXNROMZUNQD-YYXVYQJDSA-N
MW494.57 g/mol
LogP3.48
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-methoxycyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 139316396) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 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)-3-methoxycyclohexyl]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)-3-methoxycyclohexyl]amino]pyridine-3-carboxamide
PubChem CID139316396
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-methoxycyclohexyl]amino]pyridine-3-carboxamide
SMILESCOC1CCC[C@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C26H31FN6O3/c1-26(2,35)24(27)15-30-25(34)20-14-29-22(11-21(20)32-17-5-4-6-19(10-17)36-3)23-8-7-18-9-16(12-28)13-31-33(18)23/h7-9,11,13-14,17,19,24,35H,4-6,10,15H2,1-3H3,(H,29,32)(H,30,34)/t17-,19?,24+/m0/s1
InChIKeySHTAXNROMZUNQD-YYXVYQJDSA-N
XLogP3.48
TPSA124.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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)-3-methoxycyclohexyl]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)-3-methoxycyclohexyl]amino]pyridine-3-carboxamide (CID 139316396) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-methoxycyclohexyl]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)-3-methoxycyclohexyl]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)-3-methoxycyclohexyl]amino]pyridine-3-carboxamide is COC1CCC[C@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)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)-3-methoxycyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is SHTAXNROMZUNQD-YYXVYQJDSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-26(2,35)24(27)15-30-25(34)20-14-29-22(11-21(20)32-17-5-4-6-19(10-17)36-3)23-8-7-18-9-16(12-28)13-31-33(18)23/h7-9,11,13-14,17,19,24,35H,4-6,10,15H2,1-3H3,(H,29,32)(H,30,34)/t17-,19?,24+/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)-3-methoxycyclohexyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-methoxycyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 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)-3-methoxycyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 139316396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).