2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide

C21H19F3N4OS — CID 25124141

IUPAC2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2c(F)cc(F)cc2F)sc1Nc1cccc(CN2CCCC2)n1
InChIInChI=1S/C21H19F3N4OS/c22-12-8-15(23)19(16(24)9-12)17-10-14(20(25)29)21(30-17)27-18-5-3-4-13(26-18)11-28-6-1-2-7-28/h3-5,8-10H,1-2,6-7,11H2,(H2,25,29)(H,26,27)
InChIKeyUSVVPSCHHYHDEQ-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.67
Rot. Bonds6

About 2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide

2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide (PubChem CID 25124141) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide
PubChem CID25124141
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2c(F)cc(F)cc2F)sc1Nc1cccc(CN2CCCC2)n1
InChIInChI=1S/C21H19F3N4OS/c22-12-8-15(23)19(16(24)9-12)17-10-14(20(25)29)21(30-17)27-18-5-3-4-13(26-18)11-28-6-1-2-7-28/h3-5,8-10H,1-2,6-7,11H2,(H2,25,29)(H,26,27)
InChIKeyUSVVPSCHHYHDEQ-UHFFFAOYSA-N
XLogP4.67
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide?
The IUPAC name of 2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide (CID 25124141) is 2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide.
What is the SMILES notation for 2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide?
The canonical SMILES for 2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide is NC(=O)c1cc(-c2c(F)cc(F)cc2F)sc1Nc1cccc(CN2CCCC2)n1.
What is the InChIKey of 2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide?
The InChIKey is USVVPSCHHYHDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c22-12-8-15(23)19(16(24)9-12)17-10-14(20(25)29)21(30-17)27-18-5-3-4-13(26-18)11-28-6-1-2-7-28/h3-5,8-10H,1-2,6-7,11H2,(H2,25,29)(H,26,27).
What are the key properties of 2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide?
2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide is sourced from PubChem (CID 25124141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).