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

C21H21F2N7O — CID 178122272

IUPACcis-(1S,2R)-N-[5-[2-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESCNc1ncc(C#Cc2cnn(C(CF)CF)c2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C21H21F2N7O/c1-12-5-16(12)21(31)27-18-6-17-14(10-25-20(24-2)19(17)29-28-18)4-3-13-9-26-30(11-13)15(7-22)8-23/h6,9-12,15-16H,5,7-8H2,1-2H3,(H,24,25)(H,27,28,31)/t12-,16+/m1/s1
InChIKeyBTQMXUBWNVEEEG-WBMJQRKESA-N
MW425.44 g/mol
LogP2.74
Rot. Bonds6

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

cis-(1S,2R)-N-[5-[2-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 178122272) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is cis-(1S,2R)-N-[5-[2-[1-(1,3-difluoropropan-2-yl)pyrazol-4-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-(1,3-difluoropropan-2-yl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID178122272
Molecular FormulaC21H21F2N7O
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Namecis-(1S,2R)-N-[5-[2-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESCNc1ncc(C#Cc2cnn(C(CF)CF)c2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C21H21F2N7O/c1-12-5-16(12)21(31)27-18-6-17-14(10-25-20(24-2)19(17)29-28-18)4-3-13-9-26-30(11-13)15(7-22)8-23/h6,9-12,15-16H,5,7-8H2,1-2H3,(H,24,25)(H,27,28,31)/t12-,16+/m1/s1
InChIKeyBTQMXUBWNVEEEG-WBMJQRKESA-N
XLogP2.74
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[5-[2-[1-(1,3-difluoropropan-2-yl)pyrazol-4-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-(1,3-difluoropropan-2-yl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (CID 178122272) is cis-(1S,2R)-N-[5-[2-[1-(1,3-difluoropropan-2-yl)pyrazol-4-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-(1,3-difluoropropan-2-yl)pyrazol-4-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-(1,3-difluoropropan-2-yl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is CNc1ncc(C#Cc2cnn(C(CF)CF)c2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12.
What is the InChIKey of cis-(1S,2R)-N-[5-[2-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is BTQMXUBWNVEEEG-WBMJQRKESA-N. The full InChI is InChI=1S/C21H21F2N7O/c1-12-5-16(12)21(31)27-18-6-17-14(10-25-20(24-2)19(17)29-28-18)4-3-13-9-26-30(11-13)15(7-22)8-23/h6,9-12,15-16H,5,7-8H2,1-2H3,(H,24,25)(H,27,28,31)/t12-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[5-[2-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[5-[2-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 2.74, 6 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-(1,3-difluoropropan-2-yl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 178122272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).