N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide

C17H21F4N5O — CID 135245877

IUPACN,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide
SMILESCc1ccc(C(F)(F)C(O)(CN(N)/C=N\N)C2=C(CF)C=C(F)CC2)nc1
InChIInChI=1S/C17H21F4N5O/c1-11-2-5-15(24-8-11)17(20,21)16(27,9-26(23)10-25-22)14-4-3-13(19)6-12(14)7-18/h2,5-6,8,10,27H,3-4,7,9,22-23H2,1H3/b25-10-
InChIKeyYEJGKGZSQNWCON-MRUKODCESA-N
MW387.38 g/mol
LogP2.20
Rot. Bonds7

About N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide

N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide (PubChem CID 135245877) has the molecular formula C17H21F4N5O and a molecular weight of 387.38 g/mol. Its IUPAC name is N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide
PubChem CID135245877
Molecular FormulaC17H21F4N5O
Molecular Weight387.38 g/mol
Exact Mass387.17
IUPAC NameN,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide
SMILESCc1ccc(C(F)(F)C(O)(CN(N)/C=N\N)C2=C(CF)C=C(F)CC2)nc1
InChIInChI=1S/C17H21F4N5O/c1-11-2-5-15(24-8-11)17(20,21)16(27,9-26(23)10-25-22)14-4-3-13(19)6-12(14)7-18/h2,5-6,8,10,27H,3-4,7,9,22-23H2,1H3/b25-10-
InChIKeyYEJGKGZSQNWCON-MRUKODCESA-N
XLogP2.20
TPSA100.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.20
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide (CID 135245877) is N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide is Cc1ccc(C(F)(F)C(O)(CN(N)/C=N\N)C2=C(CF)C=C(F)CC2)nc1.
What is the InChIKey of N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide?
The InChIKey is YEJGKGZSQNWCON-MRUKODCESA-N. The full InChI is InChI=1S/C17H21F4N5O/c1-11-2-5-15(24-8-11)17(20,21)16(27,9-26(23)10-25-22)14-4-3-13(19)6-12(14)7-18/h2,5-6,8,10,27H,3-4,7,9,22-23H2,1H3/b25-10-.
What are the key properties of N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide?
N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide has a molecular weight of 387.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide is sourced from PubChem (CID 135245877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).