6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C27H26FN7O3 — CID 138704705

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc2c(c1)COCC2
InChIInChI=1S/C27H26FN7O3/c1-27(2,37)25(28)14-32-26(36)20-13-31-23(24-4-3-19-7-16(10-29)11-33-35(19)24)9-22(20)34-18-8-17-15-38-6-5-21(17)30-12-18/h3-4,7-9,11-13,25,37H,5-6,14-15H2,1-2H3,(H,31,34)(H,32,36)
InChIKeyBYYMSARJDLTFIY-UHFFFAOYSA-N
MW515.55 g/mol
LogP3.32
Rot. Bonds7

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 138704705) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID138704705
Molecular FormulaC27H26FN7O3
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc2c(c1)COCC2
InChIInChI=1S/C27H26FN7O3/c1-27(2,37)25(28)14-32-26(36)20-13-31-23(24-4-3-19-7-16(10-29)11-33-35(19)24)9-22(20)34-18-8-17-15-38-6-5-21(17)30-12-18/h3-4,7-9,11-13,25,37H,5-6,14-15H2,1-2H3,(H,31,34)(H,32,36)
InChIKeyBYYMSARJDLTFIY-UHFFFAOYSA-N
XLogP3.32
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(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-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 138704705) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(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-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc2c(c1)COCC2.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is BYYMSARJDLTFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-27(2,37)25(28)14-32-26(36)20-13-31-23(24-4-3-19-7-16(10-29)11-33-35(19)24)9-22(20)34-18-8-17-15-38-6-5-21(17)30-12-18/h3-4,7-9,11-13,25,37H,5-6,14-15H2,1-2H3,(H,31,34)(H,32,36).
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 3.32, 7 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-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 138704705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).