[4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride

C25H26Cl2F3N5O3S — CID 158570791

IUPAC[4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride
SMILESCC[C@]1(C)CCCN1c1cnc(C(=O)Nc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)c(COC(C)=O)s2)cn1.Cl
InChIInChI=1S/C25H25ClF3N5O3S.ClH/c1-4-24(3)8-5-9-34(24)20-12-30-18(11-31-20)22(36)33-23-32-21(19(38-23)13-37-14(2)35)15-6-7-17(26)16(10-15)25(27,28)29;/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H,32,33,36);1H/t24-;/m1./s1
InChIKeyRQZJQZYIABOBEZ-GJFSDDNBSA-N
MW604.48 g/mol
LogP6.78
Rot. Bonds7

About [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride

[4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride (PubChem CID 158570791) has the molecular formula C25H26Cl2F3N5O3S and a molecular weight of 604.48 g/mol. Its IUPAC name is [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride.

Molecular Properties

Compound Name[4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride
PubChem CID158570791
Molecular FormulaC25H26Cl2F3N5O3S
Molecular Weight604.48 g/mol
Exact Mass603.11
IUPAC Name[4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride
SMILESCC[C@]1(C)CCCN1c1cnc(C(=O)Nc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)c(COC(C)=O)s2)cn1.Cl
InChIInChI=1S/C25H25ClF3N5O3S.ClH/c1-4-24(3)8-5-9-34(24)20-12-30-18(11-31-20)22(36)33-23-32-21(19(38-23)13-37-14(2)35)15-6-7-17(26)16(10-15)25(27,28)29;/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H,32,33,36);1H/t24-;/m1./s1
InChIKeyRQZJQZYIABOBEZ-GJFSDDNBSA-N
XLogP6.78
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.48
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride?
The IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride (CID 158570791) is [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride.
What is the SMILES notation for [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride?
The canonical SMILES for [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride is CC[C@]1(C)CCCN1c1cnc(C(=O)Nc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)c(COC(C)=O)s2)cn1.Cl.
What is the InChIKey of [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride?
The InChIKey is RQZJQZYIABOBEZ-GJFSDDNBSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3S.ClH/c1-4-24(3)8-5-9-34(24)20-12-30-18(11-31-20)22(36)33-23-32-21(19(38-23)13-37-14(2)35)15-6-7-17(26)16(10-15)25(27,28)29;/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H,32,33,36);1H/t24-;/m1./s1.
What are the key properties of [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride?
[4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride has a molecular weight of 604.48 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride is sourced from PubChem (CID 158570791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).