N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

C25H21F3N4O2S — CID 171674386

IUPACN-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1C[C@H]2CC[C@H](C1)N2C(=O)c1cc(C(F)(F)F)nc2ccccc12)c1cc2sccc2[nH]1
InChIInChI=1S/C25H21F3N4O2S/c26-25(27,28)22-11-17(16-3-1-2-4-18(16)31-22)24(34)32-14-5-6-15(32)10-13(9-14)29-23(33)20-12-21-19(30-20)7-8-35-21/h1-4,7-8,11-15,30H,5-6,9-10H2,(H,29,33)/t14-,15-/m1/s1
InChIKeyWSDSWWMXOODBSC-HUUCEWRRSA-N
MW498.53 g/mol
LogP5.36
Rot. Bonds3

About N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 171674386) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID171674386
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC NameN-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1C[C@H]2CC[C@H](C1)N2C(=O)c1cc(C(F)(F)F)nc2ccccc12)c1cc2sccc2[nH]1
InChIInChI=1S/C25H21F3N4O2S/c26-25(27,28)22-11-17(16-3-1-2-4-18(16)31-22)24(34)32-14-5-6-15(32)10-13(9-14)29-23(33)20-12-21-19(30-20)7-8-35-21/h1-4,7-8,11-15,30H,5-6,9-10H2,(H,29,33)/t14-,15-/m1/s1
InChIKeyWSDSWWMXOODBSC-HUUCEWRRSA-N
XLogP5.36
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide with MolForge

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Related Compounds

N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 91791275
N-[(1R,3R)-3-aminocyclopentyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 56874838
N-[(1S,3S)-3-aminocyclopentyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 133119346
2-chloro-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267255
N-cyclopropyl-4-[2-(trifluoromethyl)quinolin-4-yl]benzamide
CID 172890418
2-ethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267188
4-cyano-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163266996
2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163229648
N-[4-[methyl-[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinoline-4-carboxamide
CID 167099267
CID 163266902
CID 163266902
tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 163267387
N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 91631398

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide (CID 171674386) is N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide is O=C(NC1C[C@H]2CC[C@H](C1)N2C(=O)c1cc(C(F)(F)F)nc2ccccc12)c1cc2sccc2[nH]1.
What is the InChIKey of N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is WSDSWWMXOODBSC-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c26-25(27,28)22-11-17(16-3-1-2-4-18(16)31-22)24(34)32-14-5-6-15(32)10-13(9-14)29-23(33)20-12-21-19(30-20)7-8-35-21/h1-4,7-8,11-15,30H,5-6,9-10H2,(H,29,33)/t14-,15-/m1/s1.
What are the key properties of N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?
N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R)-8-[2-(trifluoromethyl)quinoline-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 171674386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).