3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate

C16H14ClF4N5O2 — CID 130409352

IUPAC3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate
SMILESN/C(=N/c1cc(NC(=O)c2cnc(C(F)F)cn2)ccc1Cl)OCCC(F)F
InChIInChI=1S/C16H14ClF4N5O2/c17-9-2-1-8(5-10(9)26-16(22)28-4-3-13(18)19)25-15(27)12-7-23-11(6-24-12)14(20)21/h1-2,5-7,13-14H,3-4H2,(H2,22,26)(H,25,27)
InChIKeyTUOXRBGIVQYTKG-UHFFFAOYSA-N
MW419.77 g/mol
LogP3.94
Rot. Bonds7

About 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate

3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate (PubChem CID 130409352) has the molecular formula C16H14ClF4N5O2 and a molecular weight of 419.77 g/mol. Its IUPAC name is 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate.

Molecular Properties

Compound Name3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate
PubChem CID130409352
Molecular FormulaC16H14ClF4N5O2
Molecular Weight419.77 g/mol
Exact Mass419.08
IUPAC Name3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate
SMILESN/C(=N/c1cc(NC(=O)c2cnc(C(F)F)cn2)ccc1Cl)OCCC(F)F
InChIInChI=1S/C16H14ClF4N5O2/c17-9-2-1-8(5-10(9)26-16(22)28-4-3-13(18)19)25-15(27)12-7-23-11(6-24-12)14(20)21/h1-2,5-7,13-14H,3-4H2,(H2,22,26)(H,25,27)
InChIKeyTUOXRBGIVQYTKG-UHFFFAOYSA-N
XLogP3.94
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.77
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-(4-chloro-3-methoxyphenyl)pyrazine-2-carboxamide
CID 107623030
5-chloro-N-[4-chloro-3-(2,2-difluoroethyl)phenyl]pyridine-2-carboxamide
CID 90443635
N-[3-(6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123530631
2-chloro-5-[(5-chloropyrazine-2-carbonyl)amino]benzoic acid
CID 107371455
N-(3,4-dichlorophenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195700
N-[4-(carbamoylamino)phenyl]-5-chloropyrazine-2-carboxamide
CID 103817085
[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate
CID 126693373
5-(butan-2-ylamino)-N-(3,4-dichlorophenyl)pyridine-2-carboxamide
CID 109181756
5-N-(3,4-dichlorophenyl)pyridine-2,5-dicarboxamide
CID 47460215
N-[3-[(6S,7R)-9-amino-6-fluoro-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 86715840
[(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate
CID 144698636
N-(3,4-dichlorophenyl)-5-(2-methylpropylamino)pyridine-2-carboxamide
CID 109181373

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate?
The IUPAC name of 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate (CID 130409352) is 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate.
What is the SMILES notation for 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate?
The canonical SMILES for 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate is N/C(=N/c1cc(NC(=O)c2cnc(C(F)F)cn2)ccc1Cl)OCCC(F)F.
What is the InChIKey of 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate?
The InChIKey is TUOXRBGIVQYTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N5O2/c17-9-2-1-8(5-10(9)26-16(22)28-4-3-13(18)19)25-15(27)12-7-23-11(6-24-12)14(20)21/h1-2,5-7,13-14H,3-4H2,(H2,22,26)(H,25,27).
What are the key properties of 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate?
3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate has a molecular weight of 419.77 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate is sourced from PubChem (CID 130409352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).