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

C21H25F2N5OS — CID 146607601

IUPAC3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(C2CCCCC2)C=Cc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1
InChIInChI=1S/C21H25F2N5OS/c1-28-12-18-15(7-8-16(27-30(18)24)13-5-3-2-4-6-13)19(28)21(29)26-14-9-10-25-17(11-14)20(22)23/h7-13,16,20H,2-6H2,1H3,(H2,24,27)(H,25,26,29)
InChIKeyGEANNYTVRICVPB-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.83
Rot. Bonds4

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

3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607601) has the molecular formula C21H25F2N5OS and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146607601
Molecular FormulaC21H25F2N5OS
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(C2CCCCC2)C=Cc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1
InChIInChI=1S/C21H25F2N5OS/c1-28-12-18-15(7-8-16(27-30(18)24)13-5-3-2-4-6-13)19(28)21(29)26-14-9-10-25-17(11-14)20(22)23/h7-13,16,20H,2-6H2,1H3,(H2,24,27)(H,25,26,29)
InChIKeyGEANNYTVRICVPB-UHFFFAOYSA-N
XLogP4.83
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607466
3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838971
N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991285
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
N-(3,4-difluorophenyl)-3-(hydroxymethyl)-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607987
3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426095
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607624
(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
N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139471296
N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607734
N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838922
1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607757

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of 3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607601) is 3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]/N=S1\NC(C2CCCCC2)C=Cc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1.
What is the InChIKey of 3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is GEANNYTVRICVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5OS/c1-28-12-18-15(7-8-16(27-30(18)24)13-5-3-2-4-6-13)19(28)21(29)26-14-9-10-25-17(11-14)20(22)23/h7-13,16,20H,2-6H2,1H3,(H2,24,27)(H,25,26,29).
What are the key properties of 3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).