2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C27H30ClF4N5O5 — CID 170245767

IUPAC2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3nn(C(F)F)nc3C(F)F)c2C1CN1CCCC1=O
InChIInChI=1S/C27H30ClF4N5O5/c28-17-7-8-20(42-13-18-23(24(29)30)34-37(33-18)27(31)32)22-16(17)9-11-36(19(22)12-35-10-3-6-21(35)38)25(39)14-4-1-2-5-15(14)26(40)41/h7-8,14-15,19,24,27H,1-6,9-13H2,(H,40,41)
InChIKeyNJZBNLNYRWHOIQ-UHFFFAOYSA-N
MW616.01 g/mol
LogP4.78
Rot. Bonds9

About 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170245767) has the molecular formula C27H30ClF4N5O5 and a molecular weight of 616.01 g/mol. Its IUPAC name is 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID170245767
Molecular FormulaC27H30ClF4N5O5
Molecular Weight616.01 g/mol
Exact Mass615.19
IUPAC Name2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3nn(C(F)F)nc3C(F)F)c2C1CN1CCCC1=O
InChIInChI=1S/C27H30ClF4N5O5/c28-17-7-8-20(42-13-18-23(24(29)30)34-37(33-18)27(31)32)22-16(17)9-11-36(19(22)12-35-10-3-6-21(35)38)25(39)14-4-1-2-5-15(14)26(40)41/h7-8,14-15,19,24,27H,1-6,9-13H2,(H,40,41)
InChIKeyNJZBNLNYRWHOIQ-UHFFFAOYSA-N
XLogP4.78
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.01
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[(1S)-5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598523
1-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-ethylcyclopentanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927802
1-[[(1S)-5-chloro-2-(cyclopentanecarbonyl)-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927858
1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927918
cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
CID 166492754
(1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
CID 175598425
cis-(1S,2R)-2-[5-chloro-8-[[1-cyclopropyl-5-(difluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 163563246
(1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
CID 175598663
2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-ethylcyclohexane-1-carboxylic acid
CID 175598451
1-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[3-(dihydroxymethyl)bicyclo[2.2.1]heptane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 170099302
1-[[(1S)-2-[(6S)-5-azaspiro[2.4]heptane-6-carbonyl]-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 166793229
2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170100218

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170245767) is 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3nn(C(F)F)nc3C(F)F)c2C1CN1CCCC1=O.
What is the InChIKey of 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is NJZBNLNYRWHOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF4N5O5/c28-17-7-8-20(42-13-18-23(24(29)30)34-37(33-18)27(31)32)22-16(17)9-11-36(19(22)12-35-10-3-6-21(35)38)25(39)14-4-1-2-5-15(14)26(40)41/h7-8,14-15,19,24,27H,1-6,9-13H2,(H,40,41).
What are the key properties of 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 616.01 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170245767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).