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

C29H29ClN10O2 — CID 24830231

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(C3(O)CCNCC3)cc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C29H29ClN10O2/c1-17(27-38-37-24-10-9-23(39-40(24)27)35-21-4-2-3-20(30)15-21)34-28(41)25-26(31)33-16-22(36-25)18-5-7-19(8-6-18)29(42)11-13-32-14-12-29/h2-10,15-17,32,42H,11-14H2,1H3,(H2,31,33)(H,34,41)(H,35,39)/t17-/m1/s1
InChIKeyGHVZNHBGSPCHGJ-QGZVFWFLSA-N
MW585.07 g/mol
LogP3.62
Rot. Bonds7

About 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-(4-hydroxypiperidin-4-yl)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-(4-hydroxypiperidin-4-yl)phenyl]pyrazine-2-carboxamide (PubChem CID 24830231) 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-(4-hydroxypiperidin-4-yl)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-(4-hydroxypiperidin-4-yl)phenyl]pyrazine-2-carboxamide
PubChem CID24830231
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-(4-hydroxypiperidin-4-yl)phenyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(C3(O)CCNCC3)cc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C29H29ClN10O2/c1-17(27-38-37-24-10-9-23(39-40(24)27)35-21-4-2-3-20(30)15-21)34-28(41)25-26(31)33-16-22(36-25)18-5-7-19(8-6-18)29(42)11-13-32-14-12-29/h2-10,15-17,32,42H,11-14H2,1H3,(H2,31,33)(H,34,41)(H,35,39)/t17-/m1/s1
InChIKeyGHVZNHBGSPCHGJ-QGZVFWFLSA-N
XLogP3.62
TPSA168.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 53.62
H-Bond Donors ≤ 55
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-(4-hydroxypiperidin-4-yl)phenyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide
CID 118698038
US9873709, Example 1-117
CID 117950547
US9873709, Example 1-64
CID 117950307
US9873709, Example 1-162
CID 117950344
US9873709, Example 1-111
CID 117950345
US9873709, Example 1-35
CID 117950354
US9873709, Example 1-135
CID 117950370
US9873709, Example 1-109
CID 117950392
US9873709, Example 1-159
CID 117950393
US9873709, Example 1-161
CID 117950394
US9873709, Example 1-163
CID 117950397
US9873709, Example 1-79
CID 117950457

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-(4-hydroxypiperidin-4-yl)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-(4-hydroxypiperidin-4-yl)phenyl]pyrazine-2-carboxamide (CID 24830231) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-(4-hydroxypiperidin-4-yl)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-(4-hydroxypiperidin-4-yl)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-(4-hydroxypiperidin-4-yl)phenyl]pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2ccc(C3(O)CCNCC3)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-(4-hydroxypiperidin-4-yl)phenyl]pyrazine-2-carboxamide?
The InChIKey is GHVZNHBGSPCHGJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29ClN10O2/c1-17(27-38-37-24-10-9-23(39-40(24)27)35-21-4-2-3-20(30)15-21)34-28(41)25-26(31)33-16-22(36-25)18-5-7-19(8-6-18)29(42)11-13-32-14-12-29/h2-10,15-17,32,42H,11-14H2,1H3,(H2,31,33)(H,34,41)(H,35,39)/t17-/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-(4-hydroxypiperidin-4-yl)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-(4-hydroxypiperidin-4-yl)phenyl]pyrazine-2-carboxamide has a molecular weight of 585.07 g/mol, XLogP of 3.62, 7 rotatable bonds, 5 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-(4-hydroxypiperidin-4-yl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24830231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).