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

C24H28FN7O2 — CID 146676704

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NCC1CCNC1
InChIInChI=1S/C24H28FN7O2/c1-24(2,34)22(25)14-30-23(33)18-13-29-20(8-19(18)28-11-15-5-6-27-10-15)21-4-3-17-7-16(9-26)12-31-32(17)21/h3-4,7-8,12-13,15,22,27,34H,5-6,10-11,14H2,1-2H3,(H,28,29)(H,30,33)/t15?,22-/m1/s1
InChIKeyHLCXDAZHOIIRTF-ZZAPORBBSA-N
MW465.53 g/mol
LogP2.13
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide (PubChem CID 146676704) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide
PubChem CID146676704
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NCC1CCNC1
InChIInChI=1S/C24H28FN7O2/c1-24(2,34)22(25)14-30-23(33)18-13-29-20(8-19(18)28-11-15-5-6-27-10-15)21-4-3-17-7-16(9-26)12-31-32(17)21/h3-4,7-8,12-13,15,22,27,34H,5-6,10-11,14H2,1-2H3,(H,28,29)(H,30,33)/t15?,22-/m1/s1
InChIKeyHLCXDAZHOIIRTF-ZZAPORBBSA-N
XLogP2.13
TPSA127.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.13
H-Bond Donors ≤ 54
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-(pyrrolidin-3-ylmethylamino)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-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide (CID 146676704) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(pyrrolidin-3-ylmethylamino)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-(pyrrolidin-3-ylmethylamino)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-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NCC1CCNC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is HLCXDAZHOIIRTF-ZZAPORBBSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-24(2,34)22(25)14-30-23(33)18-13-29-20(8-19(18)28-11-15-5-6-27-10-15)21-4-3-17-7-16(9-26)12-31-32(17)21/h3-4,7-8,12-13,15,22,27,34H,5-6,10-11,14H2,1-2H3,(H,28,29)(H,30,33)/t15?,22-/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-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 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-(pyrrolidin-3-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 146676704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).