6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide

C28H28FN9O3 — CID 138704165

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc(N2CC3CC(C2)O3)nc1
InChIInChI=1S/C28H28FN9O3/c1-28(2,40)25(29)13-32-26(39)21-12-31-23(24-4-3-18-5-16(8-30)9-35-38(18)24)7-22(21)36-17-10-33-27(34-11-17)37-14-19-6-20(15-37)41-19/h3-5,7,9-12,19-20,25,40H,6,13-15H2,1-2H3,(H,31,36)(H,32,39)/t19?,20?,25-/m1/s1
InChIKeyMTJBTELDNSRLHX-OZTQUORISA-N
MW557.59 g/mol
LogP2.62
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide (PubChem CID 138704165) has the molecular formula C28H28FN9O3 and a molecular weight of 557.59 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]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-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide
PubChem CID138704165
Molecular FormulaC28H28FN9O3
Molecular Weight557.59 g/mol
Exact Mass557.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc(N2CC3CC(C2)O3)nc1
InChIInChI=1S/C28H28FN9O3/c1-28(2,40)25(29)13-32-26(39)21-12-31-23(24-4-3-18-5-16(8-30)9-35-38(18)24)7-22(21)36-17-10-33-27(34-11-17)37-14-19-6-20(15-37)41-19/h3-5,7,9-12,19-20,25,40H,6,13-15H2,1-2H3,(H,31,36)(H,32,39)/t19?,20?,25-/m1/s1
InChIKeyMTJBTELDNSRLHX-OZTQUORISA-N
XLogP2.62
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]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-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]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-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide (CID 138704165) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]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-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]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-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc(N2CC3CC(C2)O3)nc1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide?
The InChIKey is MTJBTELDNSRLHX-OZTQUORISA-N. The full InChI is InChI=1S/C28H28FN9O3/c1-28(2,40)25(29)13-32-26(39)21-12-31-23(24-4-3-18-5-16(8-30)9-35-38(18)24)7-22(21)36-17-10-33-27(34-11-17)37-14-19-6-20(15-37)41-19/h3-5,7,9-12,19-20,25,40H,6,13-15H2,1-2H3,(H,31,36)(H,32,39)/t19?,20?,25-/m1/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-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide has a molecular weight of 557.59 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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-[[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).