(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C31H36ClFN6O4S — CID 146236253

IUPAC(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C2=NS(O)(O)N(c3ccc(CN(C)C)cc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C31H36ClFN6O4S/c1-18-16-38(31(40)41)19(2)15-37(18)30-24-14-25(32)28(22-7-5-6-8-26(22)33)34-29(24)39(44(42,43)35-30)27-12-9-20(17-36(3)4)13-23(27)21-10-11-21/h5-9,12-14,18-19,21,42-43H,10-11,15-17H2,1-4H3,(H,40,41)/t18-,19+/m0/s1
InChIKeyVGDJJVMWSAPIJS-RBUKOAKNSA-N
MW643.19 g/mol
LogP7.03
Rot. Bonds5

About (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146236253) has the molecular formula C31H36ClFN6O4S and a molecular weight of 643.19 g/mol. Its IUPAC name is (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146236253
Molecular FormulaC31H36ClFN6O4S
Molecular Weight643.19 g/mol
Exact Mass642.22
IUPAC Name(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C2=NS(O)(O)N(c3ccc(CN(C)C)cc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C31H36ClFN6O4S/c1-18-16-38(31(40)41)19(2)15-37(18)30-24-14-25(32)28(22-7-5-6-8-26(22)33)34-29(24)39(44(42,43)35-30)27-12-9-20(17-36(3)4)13-23(27)21-10-11-21/h5-9,12-14,18-19,21,42-43H,10-11,15-17H2,1-4H3,(H,40,41)/t18-,19+/m0/s1
InChIKeyVGDJJVMWSAPIJS-RBUKOAKNSA-N
XLogP7.03
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.19
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 87677923
1-[(2R,5S)-4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146225617
(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146225650
1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146225654
1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146225656
(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146225659
(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146225660
1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146225661
(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146225668
(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235551
(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235608
4-[7-(6-Amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235610

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146236253) is (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C2=NS(O)(O)N(c3ccc(CN(C)C)cc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)CN1C(=O)O.
What is the InChIKey of (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is VGDJJVMWSAPIJS-RBUKOAKNSA-N. The full InChI is InChI=1S/C31H36ClFN6O4S/c1-18-16-38(31(40)41)19(2)15-37(18)30-24-14-25(32)28(22-7-5-6-8-26(22)33)34-29(24)39(44(42,43)35-30)27-12-9-20(17-36(3)4)13-23(27)21-10-11-21/h5-9,12-14,18-19,21,42-43H,10-11,15-17H2,1-4H3,(H,40,41)/t18-,19+/m0/s1.
What are the key properties of (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 643.19 g/mol, XLogP of 7.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146236253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).