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

C29H29ClN10O — CID 24829733

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(CN3CCCC3)cc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C29H29ClN10O/c1-18(28-37-36-25-12-11-24(38-40(25)28)34-22-6-4-5-21(30)15-22)33-29(41)26-27(31)32-16-23(35-26)20-9-7-19(8-10-20)17-39-13-2-3-14-39/h4-12,15-16,18H,2-3,13-14,17H2,1H3,(H2,31,32)(H,33,41)(H,34,38)/t18-/m1/s1
InChIKeyKTZOXXAPEBTAAS-GOSISDBHSA-N
MW569.07 g/mol
LogP4.65
Rot. Bonds8

About 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 24829733) has the molecular formula C29H29ClN10O and a molecular weight of 569.07 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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide
PubChem CID24829733
Molecular FormulaC29H29ClN10O
Molecular Weight569.07 g/mol
Exact Mass568.22
IUPAC Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(CN3CCCC3)cc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C29H29ClN10O/c1-18(28-37-36-25-12-11-24(38-40(25)28)34-22-6-4-5-21(30)15-22)33-29(41)26-27(31)32-16-23(35-26)20-9-7-19(8-10-20)17-39-13-2-3-14-39/h4-12,15-16,18H,2-3,13-14,17H2,1H3,(H2,31,32)(H,33,41)(H,34,38)/t18-/m1/s1
InChIKeyKTZOXXAPEBTAAS-GOSISDBHSA-N
XLogP4.65
TPSA139.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.07
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide (CID 24829733) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2ccc(CN3CCCC3)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-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is KTZOXXAPEBTAAS-GOSISDBHSA-N. The full InChI is InChI=1S/C29H29ClN10O/c1-18(28-37-36-25-12-11-24(38-40(25)28)34-22-6-4-5-21(30)15-22)33-29(41)26-27(31)32-16-23(35-26)20-9-7-19(8-10-20)17-39-13-2-3-14-39/h4-12,15-16,18H,2-3,13-14,17H2,1H3,(H2,31,32)(H,33,41)(H,34,38)/t18-/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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 569.07 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24829733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).