cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

C24H25N9O2 — CID 178121709

IUPACcis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESCNc1ncc(C#Cc2cc3c(cn2)nnn3CC(C)(C)O)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C24H25N9O2/c1-13-7-16(13)23(34)28-20-9-17-14(10-27-22(25-4)21(17)31-30-20)5-6-15-8-19-18(11-26-15)29-32-33(19)12-24(2,3)35/h8-11,13,16,35H,7,12H2,1-4H3,(H,25,27)(H,28,30,34)/t13-,16+/m1/s1
InChIKeyKCIGGHGFODUMAS-CJNGLKHVSA-N
MW471.53 g/mol
LogP1.97
Rot. Bonds5

About cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 178121709) has the molecular formula C24H25N9O2 and a molecular weight of 471.53 g/mol. Its IUPAC name is cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID178121709
Molecular FormulaC24H25N9O2
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC Namecis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESCNc1ncc(C#Cc2cc3c(cn2)nnn3CC(C)(C)O)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C24H25N9O2/c1-13-7-16(13)23(34)28-20-9-17-14(10-27-22(25-4)21(17)31-30-20)5-6-15-8-19-18(11-26-15)29-32-33(19)12-24(2,3)35/h8-11,13,16,35H,7,12H2,1-4H3,(H,25,27)(H,28,30,34)/t13-,16+/m1/s1
InChIKeyKCIGGHGFODUMAS-CJNGLKHVSA-N
XLogP1.97
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (CID 178121709) is cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is CNc1ncc(C#Cc2cc3c(cn2)nnn3CC(C)(C)O)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12.
What is the InChIKey of cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is KCIGGHGFODUMAS-CJNGLKHVSA-N. The full InChI is InChI=1S/C24H25N9O2/c1-13-7-16(13)23(34)28-20-9-17-14(10-27-22(25-4)21(17)31-30-20)5-6-15-8-19-18(11-26-15)29-32-33(19)12-24(2,3)35/h8-11,13,16,35H,7,12H2,1-4H3,(H,25,27)(H,28,30,34)/t13-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[5-[2-[1-(2-hydroxy-2-methylpropyl)triazolo[4,5-c]pyridin-6-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 178121709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).