4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C28H32FN7O3 — CID 138703676

IUPAC4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)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)cc1NC12CCC(C(N)=O)(CC1)CC2
InChIInChI=1S/C28H32FN7O3/c1-26(2,39)23(29)16-33-24(37)19-15-32-21(22-4-3-18-11-17(13-30)14-34-36(18)22)12-20(19)35-28-8-5-27(6-9-28,7-10-28)25(31)38/h3-4,11-12,14-15,23,39H,5-10,16H2,1-2H3,(H2,31,38)(H,32,35)(H,33,37)/t23-,27?,28?/m1/s1
InChIKeyDCTQCTGAAUCLSC-YHHYGRTJSA-N
MW533.61 g/mol
LogP3.10
Rot. Bonds8

About 4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703676) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is 4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)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-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703676
Molecular FormulaC28H32FN7O3
Molecular Weight533.61 g/mol
Exact Mass533.26
IUPAC Name4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)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)cc1NC12CCC(C(N)=O)(CC1)CC2
InChIInChI=1S/C28H32FN7O3/c1-26(2,39)23(29)16-33-24(37)19-15-32-21(22-4-3-18-11-17(13-30)14-34-36(18)22)12-20(19)35-28-8-5-27(6-9-28,7-10-28)25(31)38/h3-4,11-12,14-15,23,39H,5-10,16H2,1-2H3,(H2,31,38)(H,32,35)(H,33,37)/t23-,27?,28?/m1/s1
InChIKeyDCTQCTGAAUCLSC-YHHYGRTJSA-N
XLogP3.10
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)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-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703676) is 4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)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-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)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-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)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)cc1NC12CCC(C(N)=O)(CC1)CC2.
What is the InChIKey of 4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is DCTQCTGAAUCLSC-YHHYGRTJSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-26(2,39)23(29)16-33-24(37)19-15-32-21(22-4-3-18-11-17(13-30)14-34-36(18)22)12-20(19)35-28-8-5-27(6-9-28,7-10-28)25(31)38/h3-4,11-12,14-15,23,39H,5-10,16H2,1-2H3,(H2,31,38)(H,32,35)(H,33,37)/t23-,27?,28?/m1/s1.
What are the key properties of 4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)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 533.61 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)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 138703676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).