(3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H31F6N5O7S — CID 117076600

IUPAC(3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCC(=O)N1CCCC1)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N5O3S.2C2HF3O2/c1-34-21-6-4-18-13-27-23(11-19(18)10-21)26(33)30-22-7-5-17(20-14-28-29-15-20)12-24(22)35-16-25(32)31-8-2-3-9-31;2*3-2(4,5)1(6)7/h4-7,10,12,14-15,23,27H,2-3,8-9,11,13,16H2,1H3,(H,28,29)(H,30,33);2*(H,6,7)/t23-;;/m1../s1
InChIKeyDXXAKLHSDDKQIN-MQWQBNKOSA-N
MW719.66 g/mol
LogP4.72
Rot. Bonds7

About (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076600) has the molecular formula C30H31F6N5O7S and a molecular weight of 719.66 g/mol. Its IUPAC name is (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076600
Molecular FormulaC30H31F6N5O7S
Molecular Weight719.66 g/mol
Exact Mass719.18
IUPAC Name(3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCC(=O)N1CCCC1)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N5O3S.2C2HF3O2/c1-34-21-6-4-18-13-27-23(11-19(18)10-21)26(33)30-22-7-5-17(20-14-28-29-15-20)12-24(22)35-16-25(32)31-8-2-3-9-31;2*3-2(4,5)1(6)7/h4-7,10,12,14-15,23,27H,2-3,8-9,11,13,16H2,1H3,(H,28,29)(H,30,33);2*(H,6,7)/t23-;;/m1../s1
InChIKeyDXXAKLHSDDKQIN-MQWQBNKOSA-N
XLogP4.72
TPSA173.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.66
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3R)-N-[2-[3-(dimethylamino)-3-oxopropyl]sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076535
(3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46900761
(3R)-6-methoxy-N-[2-(1-methylpiperidin-4-yl)oxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117077638
(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117076481
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117075976
N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 66967172
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46900592
(3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075979
6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 66966472
6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117076311
(3R)-6-methoxy-N-[2-[(4-methoxyphenyl)methylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566108
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809

Frequently Asked Questions

What is the IUPAC name of (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117076600) is (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCC(=O)N1CCCC1)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DXXAKLHSDDKQIN-MQWQBNKOSA-N. The full InChI is InChI=1S/C26H29N5O3S.2C2HF3O2/c1-34-21-6-4-18-13-27-23(11-19(18)10-21)26(33)30-22-7-5-17(20-14-28-29-15-20)12-24(22)35-16-25(32)31-8-2-3-9-31;2*3-2(4,5)1(6)7/h4-7,10,12,14-15,23,27H,2-3,8-9,11,13,16H2,1H3,(H,28,29)(H,30,33);2*(H,6,7)/t23-;;/m1../s1.
What are the key properties of (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 719.66 g/mol, XLogP of 4.72, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).