N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide

C19H21F4N5O — CID 137427029

IUPACN-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide
SMILESNN/C=N/CC(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1
InChIInChI=1S/C19H21F4N5O/c20-13-1-3-15(17(21)9-13)16(11-25-12-27-24)19(22,23)18-4-2-14(10-26-18)28-5-7-29-8-6-28/h1-4,9-10,12,16H,5-8,11,24H2,(H,25,27)
InChIKeyKTXAZAYMUVDBJY-UHFFFAOYSA-N
MW411.40 g/mol
LogP2.56
Rot. Bonds7

About N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide

N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide (PubChem CID 137427029) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide.

Molecular Properties

Compound NameN-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide
PubChem CID137427029
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC NameN-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide
SMILESNN/C=N/CC(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1
InChIInChI=1S/C19H21F4N5O/c20-13-1-3-15(17(21)9-13)16(11-25-12-27-24)19(22,23)18-4-2-14(10-26-18)28-5-7-29-8-6-28/h1-4,9-10,12,16H,5-8,11,24H2,(H,25,27)
InChIKeyKTXAZAYMUVDBJY-UHFFFAOYSA-N
XLogP2.56
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide
CID 135293467
2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-methyl-2-pyridinyl)propan-1-ol
CID 144927672
3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropan-1-amine;ethane
CID 144927491
(1R)-1-(2,4-difluorophenyl)-2-[(4-morpholin-4-ylphenyl)methylamino]ethanol
CID 95579560
N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 137426998
4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
CID 137411343
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide
CID 144927630
5-[2-(2,4-difluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]-1,3-thiazole
CID 137427020
N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 134592720
2-(2,4-difluorophenyl)-2-morpholin-4-ylethanamine;hydrochloride
CID 46736564
N-(5-morpholin-4-yl-2-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 38143196
13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide?
The IUPAC name of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide (CID 137427029) is N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide.
What is the SMILES notation for N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide?
The canonical SMILES for N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide is NN/C=N/CC(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.
What is the InChIKey of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide?
The InChIKey is KTXAZAYMUVDBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O/c20-13-1-3-15(17(21)9-13)16(11-25-12-27-24)19(22,23)18-4-2-14(10-26-18)28-5-7-29-8-6-28/h1-4,9-10,12,16H,5-8,11,24H2,(H,25,27).
What are the key properties of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide?
N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide has a molecular weight of 411.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-morpholin-4-yl-2-pyridinyl)propyl]methanimidamide is sourced from PubChem (CID 137427029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).