3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C18H23F3N6O4S — CID 137363947

IUPAC3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CCc2cc(NC(N)=O)c(C(=O)NC3CCNC3)s2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O2S.C2HF3O2/c1-22-9-10(7-19-22)2-3-12-6-13(21-16(17)24)14(25-12)15(23)20-11-4-5-18-8-11;3-2(4,5)1(6)7/h6-7,9,11,18H,2-5,8H2,1H3,(H,20,23)(H3,17,21,24);(H,6,7)
InChIKeyOGXPGNVLYKLDOG-UHFFFAOYSA-N
MW476.48 g/mol
LogP1.48
Rot. Bonds6

About 3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid

3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 137363947) has the molecular formula C18H23F3N6O4S and a molecular weight of 476.48 g/mol. Its IUPAC name is 3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID137363947
Molecular FormulaC18H23F3N6O4S
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CCc2cc(NC(N)=O)c(C(=O)NC3CCNC3)s2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O2S.C2HF3O2/c1-22-9-10(7-19-22)2-3-12-6-13(21-16(17)24)14(25-12)15(23)20-11-4-5-18-8-11;3-2(4,5)1(6)7/h6-7,9,11,18H,2-5,8H2,1H3,(H,20,23)(H3,17,21,24);(H,6,7)
InChIKeyOGXPGNVLYKLDOG-UHFFFAOYSA-N
XLogP1.48
TPSA151.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 137363947) is 3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CCc2cc(NC(N)=O)c(C(=O)NC3CCNC3)s2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OGXPGNVLYKLDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S.C2HF3O2/c1-22-9-10(7-19-22)2-3-12-6-13(21-16(17)24)14(25-12)15(23)20-11-4-5-18-8-11;3-2(4,5)1(6)7/h6-7,9,11,18H,2-5,8H2,1H3,(H,20,23)(H3,17,21,24);(H,6,7).
What are the key properties of 3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.48 g/mol, XLogP of 1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137363947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).