4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C25H26FN7O3 — CID 135307999

IUPAC4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)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)cc1NC12CC(C(N)=O)(C1)C2
InChIInChI=1S/C25H26FN7O3/c1-23(2,36)20(26)10-30-21(34)16-9-29-18(19-4-3-15-5-14(7-27)8-31-33(15)19)6-17(16)32-25-11-24(12-25,13-25)22(28)35/h3-6,8-9,20,36H,10-13H2,1-2H3,(H2,28,35)(H,29,32)(H,30,34)/t20-,24?,25?/m1/s1
InChIKeyBFRWLHOSQRGIHJ-NWSMCOELSA-N
MW491.53 g/mol
LogP1.93
Rot. Bonds8

About 4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 135307999) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)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-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID135307999
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)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)cc1NC12CC(C(N)=O)(C1)C2
InChIInChI=1S/C25H26FN7O3/c1-23(2,36)20(26)10-30-21(34)16-9-29-18(19-4-3-15-5-14(7-27)8-31-33(15)19)6-17(16)32-25-11-24(12-25,13-25)22(28)35/h3-6,8-9,20,36H,10-13H2,1-2H3,(H2,28,35)(H,29,32)(H,30,34)/t20-,24?,25?/m1/s1
InChIKeyBFRWLHOSQRGIHJ-NWSMCOELSA-N
XLogP1.93
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)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-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 135307999) is 4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)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-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)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-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)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)cc1NC12CC(C(N)=O)(C1)C2.
What is the InChIKey of 4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is BFRWLHOSQRGIHJ-NWSMCOELSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-23(2,36)20(26)10-30-21(34)16-9-29-18(19-4-3-15-5-14(7-27)8-31-33(15)19)6-17(16)32-25-11-24(12-25,13-25)22(28)35/h3-6,8-9,20,36H,10-13H2,1-2H3,(H2,28,35)(H,29,32)(H,30,34)/t20-,24?,25?/m1/s1.
What are the key properties of 4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)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 491.53 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)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 135307999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).