(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide

C38H45F3N6O6S2 — CID 59154100

IUPAC(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C
InChIInChI=1S/C38H45F3N6O6S2/c1-7-9-10-11-16-46(6)33(48)28-17-25(20-47(28)35(50)44-37(19-24(37)8-2)34(49)45-55(51,52)36(5)14-15-36)53-29-18-27(32-43-30(21-54-32)38(39,40)41)42-31-23(4)22(3)12-13-26(29)31/h7-8,12-13,18,21,24-25,28H,1-2,9-11,14-17,19-20H2,3-6H3,(H,44,50)(H,45,49)/t24-,25+,28+,37-/m1/s1
InChIKeyHMBOKFLGICKRQO-LIXUHFRYSA-N
MW802.94 g/mol
LogP6.28
Rot. Bonds14

About (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide

(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide (PubChem CID 59154100) has the molecular formula C38H45F3N6O6S2 and a molecular weight of 802.94 g/mol. Its IUPAC name is (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide
PubChem CID59154100
Molecular FormulaC38H45F3N6O6S2
Molecular Weight802.94 g/mol
Exact Mass802.28
IUPAC Name(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C
InChIInChI=1S/C38H45F3N6O6S2/c1-7-9-10-11-16-46(6)33(48)28-17-25(20-47(28)35(50)44-37(19-24(37)8-2)34(49)45-55(51,52)36(5)14-15-36)53-29-18-27(32-43-30(21-54-32)38(39,40)41)42-31-23(4)22(3)12-13-26(29)31/h7-8,12-13,18,21,24-25,28H,1-2,9-11,14-17,19-20H2,3-6H3,(H,44,50)(H,45,49)/t24-,25+,28+,37-/m1/s1
InChIKeyHMBOKFLGICKRQO-LIXUHFRYSA-N
XLogP6.28
TPSA150.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide (CID 59154100) is (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C.
What is the InChIKey of (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide?
The InChIKey is HMBOKFLGICKRQO-LIXUHFRYSA-N. The full InChI is InChI=1S/C38H45F3N6O6S2/c1-7-9-10-11-16-46(6)33(48)28-17-25(20-47(28)35(50)44-37(19-24(37)8-2)34(49)45-55(51,52)36(5)14-15-36)53-29-18-27(32-43-30(21-54-32)38(39,40)41)42-31-23(4)22(3)12-13-26(29)31/h7-8,12-13,18,21,24-25,28H,1-2,9-11,14-17,19-20H2,3-6H3,(H,44,50)(H,45,49)/t24-,25+,28+,37-/m1/s1.
What are the key properties of (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide?
(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide has a molecular weight of 802.94 g/mol, XLogP of 6.28, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 59154100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).