(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)

C29H31F6N5O7S — CID 117076535

IUPAC(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)
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCC(=O)N(C)C)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O3S.2C2HF3O2/c1-30(2)24(31)8-9-34-23-12-16(19-14-27-28-15-19)5-7-21(23)29-25(32)22-11-18-10-20(33-3)6-4-17(18)13-26-22;2*3-2(4,5)1(6)7/h4-7,10,12,14-15,22,26H,8-9,11,13H2,1-3H3,(H,27,28)(H,29,32);2*(H,6,7)/t22-;;/m1../s1
InChIKeyDKIJZMVSVYNWMF-GJICFQLNSA-N
MW707.65 g/mol
LogP4.58
Rot. Bonds8

About (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)

(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) (PubChem CID 117076535) has the molecular formula C29H31F6N5O7S and a molecular weight of 707.65 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID117076535
Molecular FormulaC29H31F6N5O7S
Molecular Weight707.65 g/mol
Exact Mass707.18
IUPAC Name(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)
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCC(=O)N(C)C)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O3S.2C2HF3O2/c1-30(2)24(31)8-9-34-23-12-16(19-14-27-28-15-19)5-7-21(23)29-25(32)22-11-18-10-20(33-3)6-4-17(18)13-26-22;2*3-2(4,5)1(6)7/h4-7,10,12,14-15,22,26H,8-9,11,13H2,1-3H3,(H,27,28)(H,29,32);2*(H,6,7)/t22-;;/m1../s1
InChIKeyDKIJZMVSVYNWMF-GJICFQLNSA-N
XLogP4.58
TPSA173.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.65
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCC(=O)N(C)C)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (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)?
The InChIKey is DKIJZMVSVYNWMF-GJICFQLNSA-N. The full InChI is InChI=1S/C25H29N5O3S.2C2HF3O2/c1-30(2)24(31)8-9-34-23-12-16(19-14-27-28-15-19)5-7-21(23)29-25(32)22-11-18-10-20(33-3)6-4-17(18)13-26-22;2*3-2(4,5)1(6)7/h4-7,10,12,14-15,22,26H,8-9,11,13H2,1-3H3,(H,27,28)(H,29,32);2*(H,6,7)/t22-;;/m1../s1.
What are the key properties of (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)?
(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) has a molecular weight of 707.65 g/mol, XLogP of 4.58, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 117076535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).