N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide

C17H20F4N5O4+ — CID 175350657

IUPACN-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
SMILESC[C@H](O)N1CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)F)c2F)[N+](O)(O)N1
InChIInChI=1S/C17H19F4N5O4/c1-8(27)25-6-5-9-12(26(29,30)23-25)7-24(2)15(9)17(28)22-11-4-3-10(18)13(14(11)19)16(20)21/h3-4,7-8,16,23,27,29-30H,5-6H2,1-2H3/p+1/t8-/m0/s1
InChIKeyKBRMMPMGEOFYJT-QMMMGPOBSA-O
MW434.37 g/mol
LogP2.19
Rot. Bonds4

About N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide

N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide (PubChem CID 175350657) has the molecular formula C17H20F4N5O4+ and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
PubChem CID175350657
Molecular FormulaC17H20F4N5O4+
Molecular Weight434.37 g/mol
Exact Mass434.14
IUPAC NameN-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
SMILESC[C@H](O)N1CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)F)c2F)[N+](O)(O)N1
InChIInChI=1S/C17H19F4N5O4/c1-8(27)25-6-5-9-12(26(29,30)23-25)7-24(2)15(9)17(28)22-11-4-3-10(18)13(14(11)19)16(20)21/h3-4,7-8,16,23,27,29-30H,5-6H2,1-2H3/p+1/t8-/m0/s1
InChIKeyKBRMMPMGEOFYJT-QMMMGPOBSA-O
XLogP2.19
TPSA109.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
CID 175101641
N-[3-(difluoromethyl)-4-fluorophenyl]-3,7-dimethyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139462826
8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
CID 175091718
3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide
CID 158870079
(3R)-N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608823
(3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 158698671
N-(2,4-difluoro-3-propan-2-ylphenyl)butanamide
CID 177029806
[3-[(4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamic acid
CID 146309457
3-N-propan-2-yl-1-N-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109072711
N-[2-fluoro-3,4-di(propan-2-yl)phenyl]acetamide
CID 168959540
4-hydrazinyl-N-(2,3,4-trifluorophenyl)benzamide
CID 62237967
N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123178865

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide (CID 175350657) is N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide is C[C@H](O)N1CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)F)c2F)[N+](O)(O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
The InChIKey is KBRMMPMGEOFYJT-QMMMGPOBSA-O. The full InChI is InChI=1S/C17H19F4N5O4/c1-8(27)25-6-5-9-12(26(29,30)23-25)7-24(2)15(9)17(28)22-11-4-3-10(18)13(14(11)19)16(20)21/h3-4,7-8,16,23,27,29-30H,5-6H2,1-2H3/p+1/t8-/m0/s1.
What are the key properties of N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide has a molecular weight of 434.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide is sourced from PubChem (CID 175350657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).