2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H22F3N5O2S — CID 52946415

IUPAC2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2cc(CNC3CC3)c(C(F)(F)F)n2)sc2c1CCCC2
InChIInChI=1S/C19H22F3N5O2S/c20-19(21,22)16-10(7-24-11-5-6-11)8-27(26-16)9-14(28)25-18-15(17(23)29)12-3-1-2-4-13(12)30-18/h8,11,24H,1-7,9H2,(H2,23,29)(H,25,28)
InChIKeyJGHBPNBQOJRAQU-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.83
Rot. Bonds7

About 2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 52946415) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID52946415
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2cc(CNC3CC3)c(C(F)(F)F)n2)sc2c1CCCC2
InChIInChI=1S/C19H22F3N5O2S/c20-19(21,22)16-10(7-24-11-5-6-11)8-27(26-16)9-14(28)25-18-15(17(23)29)12-3-1-2-4-13(12)30-18/h8,11,24H,1-7,9H2,(H2,23,29)(H,25,28)
InChIKeyJGHBPNBQOJRAQU-UHFFFAOYSA-N
XLogP2.83
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 52946415) is 2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)Cn2cc(CNC3CC3)c(C(F)(F)F)n2)sc2c1CCCC2.
What is the InChIKey of 2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JGHBPNBQOJRAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c20-19(21,22)16-10(7-24-11-5-6-11)8-27(26-16)9-14(28)25-18-15(17(23)29)12-3-1-2-4-13(12)30-18/h8,11,24H,1-7,9H2,(H2,23,29)(H,25,28).
What are the key properties of 2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 52946415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).