(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

C19H25F2N5O2S — CID 146607494

IUPAC(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
SMILES[H]N=S1(=O)N[C@@H]([C@@H](C)CC)CCc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1
InChIInChI=1S/C19H25F2N5O2S/c1-4-11(2)14-6-5-13-16(29(22,28)25-14)10-26(3)17(13)19(27)24-12-7-8-23-15(9-12)18(20)21/h7-11,14,18H,4-6H2,1-3H3,(H2,22,25,28)(H,23,24,27)/t11-,14+,29?/m0/s1
InChIKeyRLBORBTZGHAGKV-OIEQMISISA-N
MW425.51 g/mol
LogP3.88
Rot. Bonds5

About (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

(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 (PubChem CID 146607494) has the molecular formula C19H25F2N5O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146607494
Molecular FormulaC19H25F2N5O2S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC Name(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
SMILES[H]N=S1(=O)N[C@@H]([C@@H](C)CC)CCc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1
InChIInChI=1S/C19H25F2N5O2S/c1-4-11(2)14-6-5-13-16(29(22,28)25-14)10-26(3)17(13)19(27)24-12-7-8-23-15(9-12)18(20)21/h7-11,14,18H,4-6H2,1-3H3,(H2,22,25,28)(H,23,24,27)/t11-,14+,29?/m0/s1
InChIKeyRLBORBTZGHAGKV-OIEQMISISA-N
XLogP3.88
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]N=S1(=O)N[C@@H]([C@@H](C)CC)CCc2c1cn(C)c2C(=O)Nc1ccnc(C(F)F)c1.
What is the InChIKey of (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?
The InChIKey is RLBORBTZGHAGKV-OIEQMISISA-N. The full InChI is InChI=1S/C19H25F2N5O2S/c1-4-11(2)14-6-5-13-16(29(22,28)25-14)10-26(3)17(13)19(27)24-12-7-8-23-15(9-12)18(20)21/h7-11,14,18H,4-6H2,1-3H3,(H2,22,25,28)(H,23,24,27)/t11-,14+,29?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146607494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).