cis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

C19H17F2N7O — CID 178121811

IUPACcis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESCNc1ncc(C#Cc2ccn(C(F)F)n2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C19H17F2N7O/c1-10-7-13(10)18(29)24-15-8-14-11(9-23-17(22-2)16(14)26-25-15)3-4-12-5-6-28(27-12)19(20)21/h5-6,8-10,13,19H,7H2,1-2H3,(H,22,23)(H,24,25,29)/t10-,13+/m1/s1
InChIKeyLUKBADDEBHIILC-MFKMUULPSA-N
MW397.39 g/mol
LogP2.65
Rot. Bonds4

About cis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 178121811) has the molecular formula C19H17F2N7O and a molecular weight of 397.39 g/mol. Its IUPAC name is cis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-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-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID178121811
Molecular FormulaC19H17F2N7O
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Namecis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESCNc1ncc(C#Cc2ccn(C(F)F)n2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C19H17F2N7O/c1-10-7-13(10)18(29)24-15-8-14-11(9-23-17(22-2)16(14)26-25-15)3-4-12-5-6-28(27-12)19(20)21/h5-6,8-10,13,19H,7H2,1-2H3,(H,22,23)(H,24,25,29)/t10-,13+/m1/s1
InChIKeyLUKBADDEBHIILC-MFKMUULPSA-N
XLogP2.65
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-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-(difluoromethyl)pyrazol-3-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-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (CID 178121811) is cis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-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-(difluoromethyl)pyrazol-3-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-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is CNc1ncc(C#Cc2ccn(C(F)F)n2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12.
What is the InChIKey of cis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is LUKBADDEBHIILC-MFKMUULPSA-N. The full InChI is InChI=1S/C19H17F2N7O/c1-10-7-13(10)18(29)24-15-8-14-11(9-23-17(22-2)16(14)26-25-15)3-4-12-5-6-28(27-12)19(20)21/h5-6,8-10,13,19H,7H2,1-2H3,(H,22,23)(H,24,25,29)/t10-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[5-[2-[1-(difluoromethyl)pyrazol-3-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 178121811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).