N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide

C23H26F5N5O3 — CID 174231181

IUPACN-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(CC(F)(F)F)c2)C1
InChIInChI=1S/C23H26F5N5O3/c1-14(21(34)29-19-4-5-20(31-30-19)36-13-15-2-3-15)32-9-7-22(24,25)18(12-32)16-6-8-33(35)17(10-16)11-23(26,27)28/h4-6,8,10,14-15,18H,2-3,7,9,11-13H2,1H3,(H,29,30,34)/t14?,18-/m1/s1
InChIKeyOTYDSWGKEGBREQ-XPKAQORNSA-N
MW515.48 g/mol
LogP3.46
Rot. Bonds8

About N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide

N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide (PubChem CID 174231181) has the molecular formula C23H26F5N5O3 and a molecular weight of 515.48 g/mol. Its IUPAC name is N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide
PubChem CID174231181
Molecular FormulaC23H26F5N5O3
Molecular Weight515.48 g/mol
Exact Mass515.20
IUPAC NameN-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(CC(F)(F)F)c2)C1
InChIInChI=1S/C23H26F5N5O3/c1-14(21(34)29-19-4-5-20(31-30-19)36-13-15-2-3-15)32-9-7-22(24,25)18(12-32)16-6-8-33(35)17(10-16)11-23(26,27)28/h4-6,8,10,14-15,18H,2-3,7,9,11-13H2,1H3,(H,29,30,34)/t14?,18-/m1/s1
InChIKeyOTYDSWGKEGBREQ-XPKAQORNSA-N
XLogP3.46
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide?
The IUPAC name of N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide (CID 174231181) is N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide.
What is the SMILES notation for N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide?
The canonical SMILES for N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide is CC(C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(CC(F)(F)F)c2)C1.
What is the InChIKey of N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide?
The InChIKey is OTYDSWGKEGBREQ-XPKAQORNSA-N. The full InChI is InChI=1S/C23H26F5N5O3/c1-14(21(34)29-19-4-5-20(31-30-19)36-13-15-2-3-15)32-9-7-22(24,25)18(12-32)16-6-8-33(35)17(10-16)11-23(26,27)28/h4-6,8,10,14-15,18H,2-3,7,9,11-13H2,1H3,(H,29,30,34)/t14?,18-/m1/s1.
What are the key properties of N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide?
N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide has a molecular weight of 515.48 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide is sourced from PubChem (CID 174231181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).