N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C17H19F2N5O3S — CID 155426253

IUPACN-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)NC(C(C)O)C=Cc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1
InChIInChI=1S/C17H19F2N5O3S/c1-9(25)12-4-3-11-14(28(20,27)23-12)8-24(2)15(11)17(26)22-10-5-6-21-13(7-10)16(18)19/h3-9,12,16,25H,1-2H3,(H2,20,23,27)(H,21,22,26)
InChIKeyAPITUZXFYWAZGS-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.30
Rot. Bonds4

About N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 155426253) has the molecular formula C17H19F2N5O3S and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID155426253
Molecular FormulaC17H19F2N5O3S
Molecular Weight411.43 g/mol
Exact Mass411.12
IUPAC NameN-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)NC(C(C)O)C=Cc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1
InChIInChI=1S/C17H19F2N5O3S/c1-9(25)12-4-3-11-14(28(20,27)23-12)8-24(2)15(11)17(26)22-10-5-6-21-13(7-10)16(18)19/h3-9,12,16,25H,1-2H3,(H2,20,23,27)(H,21,22,26)
InChIKeyAPITUZXFYWAZGS-UHFFFAOYSA-N
XLogP2.30
TPSA120.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426178
(3R)-3-[(2S)-butan-2-yl]-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607494
(3S)-N-(3-chloro-4-fluorophenyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607583
(3S)-3-[(2S)-butan-2-yl]-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608800
N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 140762687
N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607466
(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607585
3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607601
3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426094
1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol
CID 166839015
(3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838946
3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426095

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 155426253) is N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)NC(C(C)O)C=Cc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1.
What is the InChIKey of N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is APITUZXFYWAZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3S/c1-9(25)12-4-3-11-14(28(20,27)23-12)8-24(2)15(11)17(26)22-10-5-6-21-13(7-10)16(18)19/h3-9,12,16,25H,1-2H3,(H2,20,23,27)(H,21,22,26).
What are the key properties of N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 155426253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).