N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide

C24H31F2N5O — CID 111920485

IUPACN-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N\C)NC2CCN(c3ccc(F)cc3F)C2)c1
InChIInChI=1S/C24H31F2N5O/c1-4-16(2)23(32)29-19-7-5-6-17(12-19)14-28-24(27-3)30-20-10-11-31(15-20)22-9-8-18(25)13-21(22)26/h5-9,12-13,16,20H,4,10-11,14-15H2,1-3H3,(H,29,32)(H2,27,28,30)
InChIKeyMHZBEQODMFBNEK-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.89
Rot. Bonds7

About N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111920485) has the molecular formula C24H31F2N5O and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111920485
Molecular FormulaC24H31F2N5O
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC NameN-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N\C)NC2CCN(c3ccc(F)cc3F)C2)c1
InChIInChI=1S/C24H31F2N5O/c1-4-16(2)23(32)29-19-7-5-6-17(12-19)14-28-24(27-3)30-20-10-11-31(15-20)22-9-8-18(25)13-21(22)26/h5-9,12-13,16,20H,4,10-11,14-15H2,1-3H3,(H,29,32)(H2,27,28,30)
InChIKeyMHZBEQODMFBNEK-UHFFFAOYSA-N
XLogP3.89
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111920484
2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111909062
N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920607
N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111920582
N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111921478
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111920760
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111921194
2-methyl-N-[3-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111912893
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111920270
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111920866
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111920282
1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111921217

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide (CID 111920485) is N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(CN/C(=N\C)NC2CCN(c3ccc(F)cc3F)C2)c1.
What is the InChIKey of N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is MHZBEQODMFBNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5O/c1-4-16(2)23(32)29-19-7-5-6-17(12-19)14-28-24(27-3)30-20-10-11-31(15-20)22-9-8-18(25)13-21(22)26/h5-9,12-13,16,20H,4,10-11,14-15H2,1-3H3,(H,29,32)(H2,27,28,30).
What are the key properties of N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 443.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111920485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).