2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide

C17H17F3N4O2S — CID 166270025

IUPAC2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cc2c(cc(C(=O)N[C@@H]3COC[C@@H]3n3cccn3)n2CC(F)(F)F)s1
InChIInChI=1S/C17H17F3N4O2S/c1-10-5-12-15(27-10)6-13(23(12)9-17(18,19)20)16(25)22-11-7-26-8-14(11)24-4-2-3-21-24/h2-6,11,14H,7-9H2,1H3,(H,22,25)/t11-,14+/m1/s1
InChIKeyYTNJKWXYWVIMPG-RISCZKNCSA-N
MW398.41 g/mol
LogP3.14
Rot. Bonds4

About 2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide

2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 166270025) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID166270025
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cc2c(cc(C(=O)N[C@@H]3COC[C@@H]3n3cccn3)n2CC(F)(F)F)s1
InChIInChI=1S/C17H17F3N4O2S/c1-10-5-12-15(27-10)6-13(23(12)9-17(18,19)20)16(25)22-11-7-26-8-14(11)24-4-2-3-21-24/h2-6,11,14H,7-9H2,1H3,(H,22,25)/t11-,14+/m1/s1
InChIKeyYTNJKWXYWVIMPG-RISCZKNCSA-N
XLogP3.14
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 166270025) is 2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide is Cc1cc2c(cc(C(=O)N[C@@H]3COC[C@@H]3n3cccn3)n2CC(F)(F)F)s1.
What is the InChIKey of 2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is YTNJKWXYWVIMPG-RISCZKNCSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-10-5-12-15(27-10)6-13(23(12)9-17(18,19)20)16(25)22-11-7-26-8-14(11)24-4-2-3-21-24/h2-6,11,14H,7-9H2,1H3,(H,22,25)/t11-,14+/m1/s1.
What are the key properties of 2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide?
2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S,4R)-4-pyrazol-1-yloxolan-3-yl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 166270025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).