3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

C22H28F2N6O2 — CID 111921601

IUPAC3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1cccc(C)n1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C22H28F2N6O2/c1-15-6-5-9-19(27-15)29-20(31)10-12-26-22(25-2)28-16-11-13-30(14-16)17-7-3-4-8-18(17)32-21(23)24/h3-9,16,21H,10-14H2,1-2H3,(H2,25,26,28)(H,27,29,31)
InChIKeyVOZIZRKBEOKSCB-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.76
Rot. Bonds8

About 3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 111921601) has the molecular formula C22H28F2N6O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID111921601
Molecular FormulaC22H28F2N6O2
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1cccc(C)n1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C22H28F2N6O2/c1-15-6-5-9-19(27-15)29-20(31)10-12-26-22(25-2)28-16-11-13-30(14-16)17-7-3-4-8-18(17)32-21(23)24/h3-9,16,21H,10-14H2,1-2H3,(H2,25,26,28)(H,27,29,31)
InChIKeyVOZIZRKBEOKSCB-UHFFFAOYSA-N
XLogP2.76
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (CID 111921601) is 3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is C/N=C(\NCCC(=O)Nc1cccc(C)n1)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of 3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is VOZIZRKBEOKSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O2/c1-15-6-5-9-19(27-15)29-20(31)10-12-26-22(25-2)28-16-11-13-30(14-16)17-7-3-4-8-18(17)32-21(23)24/h3-9,16,21H,10-14H2,1-2H3,(H2,25,26,28)(H,27,29,31).
What are the key properties of 3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 446.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111921601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).