1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

C27H25F6N7OS — CID 118396156

IUPAC1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)CCN1C(=O)Cn1ncc2cccnc21
InChIInChI=1S/C27H25F6N7OS/c1-16-12-37(9-10-39(16)23(41)14-40-24-17(11-35-40)3-2-7-34-24)21-5-4-20(26(28,29)30)18-6-8-38(13-19(18)21)25-36-22(15-42-25)27(31,32)33/h2-5,7,11,15-16H,6,8-10,12-14H2,1H3/t16-/m1/s1
InChIKeySXSQWQDHZSEECC-MRXNPFEDSA-N
MW609.60 g/mol
LogP5.23
Rot. Bonds4

About 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (PubChem CID 118396156) has the molecular formula C27H25F6N7OS and a molecular weight of 609.60 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
PubChem CID118396156
Molecular FormulaC27H25F6N7OS
Molecular Weight609.60 g/mol
Exact Mass609.17
IUPAC Name1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)CCN1C(=O)Cn1ncc2cccnc21
InChIInChI=1S/C27H25F6N7OS/c1-16-12-37(9-10-39(16)23(41)14-40-24-17(11-35-40)3-2-7-34-24)21-5-4-20(26(28,29)30)18-6-8-38(13-19(18)21)25-36-22(15-42-25)27(31,32)33/h2-5,7,11,15-16H,6,8-10,12-14H2,1H3/t16-/m1/s1
InChIKeySXSQWQDHZSEECC-MRXNPFEDSA-N
XLogP5.23
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The IUPAC name of 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (CID 118396156) is 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The canonical SMILES for 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)CCN1C(=O)Cn1ncc2cccnc21.
What is the InChIKey of 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The InChIKey is SXSQWQDHZSEECC-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25F6N7OS/c1-16-12-37(9-10-39(16)23(41)14-40-24-17(11-35-40)3-2-7-34-24)21-5-4-20(26(28,29)30)18-6-8-38(13-19(18)21)25-36-22(15-42-25)27(31,32)33/h2-5,7,11,15-16H,6,8-10,12-14H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone has a molecular weight of 609.60 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is sourced from PubChem (CID 118396156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).