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

C19H23F2N5OS — CID 146607466

IUPACN-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(CC(C)C)C=Cc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1
InChIInChI=1S/C19H23F2N5OS/c1-11(2)8-13-4-5-14-16(28(22)25-13)10-26(3)17(14)19(27)24-12-6-7-23-15(9-12)18(20)21/h4-7,9-11,13,18H,8H2,1-3H3,(H2,22,25)(H,23,24,27)
InChIKeySGCJPSWOICAVFR-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.30
Rot. Bonds5

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

N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607466) has the molecular formula C19H23F2N5OS and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146607466
Molecular FormulaC19H23F2N5OS
Molecular Weight407.49 g/mol
Exact Mass407.16
IUPAC NameN-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(CC(C)C)C=Cc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1
InChIInChI=1S/C19H23F2N5OS/c1-11(2)8-13-4-5-14-16(28(22)25-13)10-26(3)17(14)19(27)24-12-6-7-23-15(9-12)18(20)21/h4-7,9-11,13,18H,8H2,1-3H3,(H2,22,25)(H,23,24,27)
InChIKeySGCJPSWOICAVFR-UHFFFAOYSA-N
XLogP4.30
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607466) is N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]/N=S1\NC(CC(C)C)C=Cc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1.
What is the InChIKey of N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is SGCJPSWOICAVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5OS/c1-11(2)8-13-4-5-14-16(28(22)25-13)10-26(3)17(14)19(27)24-12-6-7-23-15(9-12)18(20)21/h4-7,9-11,13,18H,8H2,1-3H3,(H2,22,25)(H,23,24,27).
What are the key properties of N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).