1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C29H28F3N5O4S — CID 146422557

IUPAC1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESC[C@@H]1Cc2cc(C(F)(F)F)ccc2S(=O)(=O)N(Cc2cccc(-n3ncc(C(=O)O)c3C3CC3c3cnn(C)c3)c2)C1
InChIInChI=1S/C29H28F3N5O4S/c1-17-8-19-10-21(29(30,31)32)6-7-26(19)42(40,41)36(14-17)15-18-4-3-5-22(9-18)37-27(25(13-34-37)28(38)39)24-11-23(24)20-12-33-35(2)16-20/h3-7,9-10,12-13,16-17,23-24H,8,11,14-15H2,1-2H3,(H,38,39)/t17-,23?,24?/m1/s1
InChIKeyCMRNMYJQZXZNFZ-ZPSAWSNLSA-N
MW599.64 g/mol
LogP4.98
Rot. Bonds6

About 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 146422557) has the molecular formula C29H28F3N5O4S and a molecular weight of 599.64 g/mol. Its IUPAC name is 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
PubChem CID146422557
Molecular FormulaC29H28F3N5O4S
Molecular Weight599.64 g/mol
Exact Mass599.18
IUPAC Name1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESC[C@@H]1Cc2cc(C(F)(F)F)ccc2S(=O)(=O)N(Cc2cccc(-n3ncc(C(=O)O)c3C3CC3c3cnn(C)c3)c2)C1
InChIInChI=1S/C29H28F3N5O4S/c1-17-8-19-10-21(29(30,31)32)6-7-26(19)42(40,41)36(14-17)15-18-4-3-5-22(9-18)37-27(25(13-34-37)28(38)39)24-11-23(24)20-12-33-35(2)16-20/h3-7,9-10,12-13,16-17,23-24H,8,11,14-15H2,1-2H3,(H,38,39)/t17-,23?,24?/m1/s1
InChIKeyCMRNMYJQZXZNFZ-ZPSAWSNLSA-N
XLogP4.98
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422551
1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid
CID 135124512
1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422547
1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146432942
1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422548
1-[2-methyl-5-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid
CID 146307564
methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 146432958
methyl 1-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate
CID 146307568
1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754790
1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422566
methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754740
1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 135124356

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 146422557) is 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is C[C@@H]1Cc2cc(C(F)(F)F)ccc2S(=O)(=O)N(Cc2cccc(-n3ncc(C(=O)O)c3C3CC3c3cnn(C)c3)c2)C1.
What is the InChIKey of 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is CMRNMYJQZXZNFZ-ZPSAWSNLSA-N. The full InChI is InChI=1S/C29H28F3N5O4S/c1-17-8-19-10-21(29(30,31)32)6-7-26(19)42(40,41)36(14-17)15-18-4-3-5-22(9-18)37-27(25(13-34-37)28(38)39)24-11-23(24)20-12-33-35(2)16-20/h3-7,9-10,12-13,16-17,23-24H,8,11,14-15H2,1-2H3,(H,38,39)/t17-,23?,24?/m1/s1.
What are the key properties of 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 599.64 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146422557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).