2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide

C20H26F3N5OS — CID 118432791

IUPAC2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide
SMILESCc1sc(C2CC2NC2CCN(CC(F)(F)F)CC2)cc1C(=O)Nc1cnn(C)c1
InChIInChI=1S/C20H26F3N5OS/c1-12-15(19(29)26-14-9-24-27(2)10-14)8-18(30-12)16-7-17(16)25-13-3-5-28(6-4-13)11-20(21,22)23/h8-10,13,16-17,25H,3-7,11H2,1-2H3,(H,26,29)
InChIKeyAHWVYHJBVGURMQ-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.51
Rot. Bonds6

About 2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide

2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide (PubChem CID 118432791) has the molecular formula C20H26F3N5OS and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide
PubChem CID118432791
Molecular FormulaC20H26F3N5OS
Molecular Weight441.52 g/mol
Exact Mass441.18
IUPAC Name2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide
SMILESCc1sc(C2CC2NC2CCN(CC(F)(F)F)CC2)cc1C(=O)Nc1cnn(C)c1
InChIInChI=1S/C20H26F3N5OS/c1-12-15(19(29)26-14-9-24-27(2)10-14)8-18(30-12)16-7-17(16)25-13-3-5-28(6-4-13)11-20(21,22)23/h8-10,13,16-17,25H,3-7,11H2,1-2H3,(H,26,29)
InChIKeyAHWVYHJBVGURMQ-UHFFFAOYSA-N
XLogP3.51
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide?
The IUPAC name of 2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide (CID 118432791) is 2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide?
The canonical SMILES for 2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide is Cc1sc(C2CC2NC2CCN(CC(F)(F)F)CC2)cc1C(=O)Nc1cnn(C)c1.
What is the InChIKey of 2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide?
The InChIKey is AHWVYHJBVGURMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5OS/c1-12-15(19(29)26-14-9-24-27(2)10-14)8-18(30-12)16-7-17(16)25-13-3-5-28(6-4-13)11-20(21,22)23/h8-10,13,16-17,25H,3-7,11H2,1-2H3,(H,26,29).
What are the key properties of 2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide?
2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methylpyrazol-4-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 118432791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).