2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

C18H20F3N5O2S — CID 52942794

IUPAC2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCNC2
InChIInChI=1S/C18H20F3N5O2S/c19-18(20,21)15-9-3-1-2-4-11(9)26(25-15)8-13(27)24-17-14(16(22)28)10-5-6-23-7-12(10)29-17/h23H,1-8H2,(H2,22,28)(H,24,27)
InChIKeyHBJCPWMPXRGXDO-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.23
Rot. Bonds4

About 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide (PubChem CID 52942794) has the molecular formula C18H20F3N5O2S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
PubChem CID52942794
Molecular FormulaC18H20F3N5O2S
Molecular Weight427.45 g/mol
Exact Mass427.13
IUPAC Name2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCNC2
InChIInChI=1S/C18H20F3N5O2S/c19-18(20,21)15-9-3-1-2-4-11(9)26(25-15)8-13(27)24-17-14(16(22)28)10-5-6-23-7-12(10)29-17/h23H,1-8H2,(H2,22,28)(H,24,27)
InChIKeyHBJCPWMPXRGXDO-UHFFFAOYSA-N
XLogP2.23
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide (CID 52942794) is 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCNC2.
What is the InChIKey of 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is HBJCPWMPXRGXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2S/c19-18(20,21)15-9-3-1-2-4-11(9)26(25-15)8-13(27)24-17-14(16(22)28)10-5-6-23-7-12(10)29-17/h23H,1-8H2,(H2,22,28)(H,24,27).
What are the key properties of 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 52942794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).