N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide

C24H18F3N7O2 — CID 170100845

IUPACN-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(-c2cnnc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)cnc3C)c2)ccn1
InChIInChI=1S/C24H18F3N7O2/c1-13-18(19-8-16(11-32-34-19)14-3-5-29-20(7-14)23(36)28-2)10-17(12-31-13)33-22(35)15-4-6-30-21(9-15)24(25,26)27/h3-12H,1-2H3,(H,28,36)(H,33,35)
InChIKeyBSOKUAYXAZFAGR-UHFFFAOYSA-N
MW493.45 g/mol
LogP3.93
Rot. Bonds5

About N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide

N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide (PubChem CID 170100845) has the molecular formula C24H18F3N7O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide
PubChem CID170100845
Molecular FormulaC24H18F3N7O2
Molecular Weight493.45 g/mol
Exact Mass493.15
IUPAC NameN-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(-c2cnnc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)cnc3C)c2)ccn1
InChIInChI=1S/C24H18F3N7O2/c1-13-18(19-8-16(11-32-34-19)14-3-5-29-20(7-14)23(36)28-2)10-17(12-31-13)33-22(35)15-4-6-30-21(9-15)24(25,26)27/h3-12H,1-2H3,(H,28,36)(H,33,35)
InChIKeyBSOKUAYXAZFAGR-UHFFFAOYSA-N
XLogP3.93
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide (CID 170100845) is N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide is CNC(=O)c1cc(-c2cnnc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)cnc3C)c2)ccn1.
What is the InChIKey of N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide?
The InChIKey is BSOKUAYXAZFAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O2/c1-13-18(19-8-16(11-32-34-19)14-3-5-29-20(7-14)23(36)28-2)10-17(12-31-13)33-22(35)15-4-6-30-21(9-15)24(25,26)27/h3-12H,1-2H3,(H,28,36)(H,33,35).
What are the key properties of N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide?
N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide has a molecular weight of 493.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]pyridazin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170100845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).