3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide

C29H29ClN10O2 — CID 24830068

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(CN3CC[C@H](O)C3)cc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C29H29ClN10O2/c1-17(28-37-36-25-10-9-24(38-40(25)28)34-21-4-2-3-20(30)13-21)33-29(42)26-27(31)32-14-23(35-26)19-7-5-18(6-8-19)15-39-12-11-22(41)16-39/h2-10,13-14,17,22,41H,11-12,15-16H2,1H3,(H2,31,32)(H,33,42)(H,34,38)/t17-,22+/m1/s1
InChIKeyAOXMSQHECBGJFK-VGSWGCGISA-N
MW585.07 g/mol
LogP3.62
Rot. Bonds8

About 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide (PubChem CID 24830068) has the molecular formula C29H29ClN10O2 and a molecular weight of 585.07 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide
PubChem CID24830068
Molecular FormulaC29H29ClN10O2
Molecular Weight585.07 g/mol
Exact Mass584.22
IUPAC Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(CN3CC[C@H](O)C3)cc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C29H29ClN10O2/c1-17(28-37-36-25-10-9-24(38-40(25)28)34-21-4-2-3-20(30)13-21)33-29(42)26-27(31)32-14-23(35-26)19-7-5-18(6-8-19)15-39-12-11-22(41)16-39/h2-10,13-14,17,22,41H,11-12,15-16H2,1H3,(H2,31,32)(H,33,42)(H,34,38)/t17-,22+/m1/s1
InChIKeyAOXMSQHECBGJFK-VGSWGCGISA-N
XLogP3.62
TPSA159.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide (CID 24830068) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2ccc(CN3CC[C@H](O)C3)cc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12.
What is the InChIKey of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide?
The InChIKey is AOXMSQHECBGJFK-VGSWGCGISA-N. The full InChI is InChI=1S/C29H29ClN10O2/c1-17(28-37-36-25-10-9-24(38-40(25)28)34-21-4-2-3-20(30)13-21)33-29(42)26-27(31)32-14-23(35-26)19-7-5-18(6-8-19)15-39-12-11-22(41)16-39/h2-10,13-14,17,22,41H,11-12,15-16H2,1H3,(H2,31,32)(H,33,42)(H,34,38)/t17-,22+/m1/s1.
What are the key properties of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide has a molecular weight of 585.07 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24830068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).