N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide

C17H18F4N4O — CID 137028873

IUPACN,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide
SMILESC/N=C(\NC)c1c(NC(C)Cc2c(F)c(F)cc(F)c2F)cc[nH]c1=O
InChIInChI=1S/C17H18F4N4O/c1-8(6-9-14(20)10(18)7-11(19)15(9)21)25-12-4-5-24-17(26)13(12)16(22-2)23-3/h4-5,7-8H,6H2,1-3H3,(H,22,23)(H2,24,25,26)
InChIKeyVWMVINSUQPONLV-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.57
Rot. Bonds5

About N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide

N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide (PubChem CID 137028873) has the molecular formula C17H18F4N4O and a molecular weight of 370.35 g/mol. Its IUPAC name is N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide
PubChem CID137028873
Molecular FormulaC17H18F4N4O
Molecular Weight370.35 g/mol
Exact Mass370.14
IUPAC NameN,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide
SMILESC/N=C(\NC)c1c(NC(C)Cc2c(F)c(F)cc(F)c2F)cc[nH]c1=O
InChIInChI=1S/C17H18F4N4O/c1-8(6-9-14(20)10(18)7-11(19)15(9)21)25-12-4-5-24-17(26)13(12)16(22-2)23-3/h4-5,7-8H,6H2,1-3H3,(H,22,23)(H2,24,25,26)
InChIKeyVWMVINSUQPONLV-UHFFFAOYSA-N
XLogP2.57
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]-6,7-dihydroquinazoline-8-carboxamide
CID 68078593
US10829487, Example I-10
CID 138750568
US10829487, Example I-162
CID 138750590
US10829487, Example I-163
CID 138750591
US10829487, Example I-98
CID 138750593
US10829487, Example I-54
CID 138750766
US10829487, Example I-4
CID 138750772
US10829487, Example I-12
CID 138750775
US10829487, Example I-77
CID 138750782
US10829487, Example I-13
CID 138750787
US10829487, Example I-84
CID 138750789
US10829487, Example I-69
CID 138750790

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide?
The IUPAC name of N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide (CID 137028873) is N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide?
The canonical SMILES for N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide is C/N=C(\NC)c1c(NC(C)Cc2c(F)c(F)cc(F)c2F)cc[nH]c1=O.
What is the InChIKey of N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide?
The InChIKey is VWMVINSUQPONLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O/c1-8(6-9-14(20)10(18)7-11(19)15(9)21)25-12-4-5-24-17(26)13(12)16(22-2)23-3/h4-5,7-8H,6H2,1-3H3,(H,22,23)(H2,24,25,26).
What are the key properties of N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide?
N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide has a molecular weight of 370.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137028873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).