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

C24H19F2N7O3 — CID 168930109

IUPACmethyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cnnc(-c3cc(NC(=O)c4ccnc(C(F)F)c4)cnc3C)c2)ccn1
InChIInChI=1S/C24H19F2N7O3/c1-13-18(10-17(12-29-13)31-23(34)15-4-5-27-20(7-15)22(25)26)19-8-16(11-30-33-19)14-3-6-28-21(9-14)32-24(35)36-2/h3-12,22H,1-2H3,(H,31,34)(H,28,32,35)
InChIKeyLNNIAIRSISBZJJ-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.67
Rot. Bonds6

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

methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate (PubChem CID 168930109) has the molecular formula C24H19F2N7O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate
PubChem CID168930109
Molecular FormulaC24H19F2N7O3
Molecular Weight491.46 g/mol
Exact Mass491.15
IUPAC Namemethyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cnnc(-c3cc(NC(=O)c4ccnc(C(F)F)c4)cnc3C)c2)ccn1
InChIInChI=1S/C24H19F2N7O3/c1-13-18(10-17(12-29-13)31-23(34)15-4-5-27-20(7-15)22(25)26)19-8-16(11-30-33-19)14-3-6-28-21(9-14)32-24(35)36-2/h3-12,22H,1-2H3,(H,31,34)(H,28,32,35)
InChIKeyLNNIAIRSISBZJJ-UHFFFAOYSA-N
XLogP4.67
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate (CID 168930109) is methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cnnc(-c3cc(NC(=O)c4ccnc(C(F)F)c4)cnc3C)c2)ccn1.
What is the InChIKey of methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate?
The InChIKey is LNNIAIRSISBZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7O3/c1-13-18(10-17(12-29-13)31-23(34)15-4-5-27-20(7-15)22(25)26)19-8-16(11-30-33-19)14-3-6-28-21(9-14)32-24(35)36-2/h3-12,22H,1-2H3,(H,31,34)(H,28,32,35).
What are the key properties of methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate?
methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 491.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 168930109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).