N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide

C14H19F2N3O3 — CID 138022375

IUPACN-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCC(F)(F)C2(O)CCCCC2)ccc1=O
InChIInChI=1S/C14H19F2N3O3/c1-19-11(20)6-5-10(18-19)12(21)17-9-14(15,16)13(22)7-3-2-4-8-13/h5-6,22H,2-4,7-9H2,1H3,(H,17,21)
InChIKeyDIDMEHCYNQPYDW-UHFFFAOYSA-N
MW315.32 g/mol
LogP0.84
Rot. Bonds4

About N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 138022375) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID138022375
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC NameN-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCC(F)(F)C2(O)CCCCC2)ccc1=O
InChIInChI=1S/C14H19F2N3O3/c1-19-11(20)6-5-10(18-19)12(21)17-9-14(15,16)13(22)7-3-2-4-8-13/h5-6,22H,2-4,7-9H2,1H3,(H,17,21)
InChIKeyDIDMEHCYNQPYDW-UHFFFAOYSA-N
XLogP0.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 138022375) is N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide is Cn1nc(C(=O)NCC(F)(F)C2(O)CCCCC2)ccc1=O.
What is the InChIKey of N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is DIDMEHCYNQPYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-19-11(20)6-5-10(18-19)12(21)17-9-14(15,16)13(22)7-3-2-4-8-13/h5-6,22H,2-4,7-9H2,1H3,(H,17,21).
What are the key properties of N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 315.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 138022375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).