2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

C17H25F2N3O4S — CID 175151407

IUPAC2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOC1CCC(N[C@H]2C[C@@H](COC(F)F)N(c3ncc(C(=O)O)s3)C2)CC1
InChIInChI=1S/C17H25F2N3O4S/c1-25-13-4-2-10(3-5-13)21-11-6-12(9-26-16(18)19)22(8-11)17-20-7-14(27-17)15(23)24/h7,10-13,16,21H,2-6,8-9H2,1H3,(H,23,24)/t10?,11-,12-,13?/m0/s1
InChIKeyJEHYDRPMDMOXBG-ZFQMDJOTSA-N
MW405.47 g/mol
LogP2.58
Rot. Bonds8

About 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 175151407) has the molecular formula C17H25F2N3O4S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID175151407
Molecular FormulaC17H25F2N3O4S
Molecular Weight405.47 g/mol
Exact Mass405.15
IUPAC Name2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOC1CCC(N[C@H]2C[C@@H](COC(F)F)N(c3ncc(C(=O)O)s3)C2)CC1
InChIInChI=1S/C17H25F2N3O4S/c1-25-13-4-2-10(3-5-13)21-11-6-12(9-26-16(18)19)22(8-11)17-20-7-14(27-17)15(23)24/h7,10-13,16,21H,2-6,8-9H2,1H3,(H,23,24)/t10?,11-,12-,13?/m0/s1
InChIKeyJEHYDRPMDMOXBG-ZFQMDJOTSA-N
XLogP2.58
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(Difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774289
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774304
2-[2-(Difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774332
2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774371
Methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774409
Methyl 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774436
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774464
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175150580
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 175151331
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 175152882
2-[4-[2-[3-(Difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175155959
2-(4-Amino-3-methoxypiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 91311103

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 175151407) is 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is COC1CCC(N[C@H]2C[C@@H](COC(F)F)N(c3ncc(C(=O)O)s3)C2)CC1.
What is the InChIKey of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JEHYDRPMDMOXBG-ZFQMDJOTSA-N. The full InChI is InChI=1S/C17H25F2N3O4S/c1-25-13-4-2-10(3-5-13)21-11-6-12(9-26-16(18)19)22(8-11)17-20-7-14(27-17)15(23)24/h7,10-13,16,21H,2-6,8-9H2,1H3,(H,23,24)/t10?,11-,12-,13?/m0/s1.
What are the key properties of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 175151407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).