2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

C21H18F2N4O2S — CID 59525823

IUPAC2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CC#N)n3)s2)c(F)c1
InChIInChI=1S/C21H18F2N4O2S/c1-21(2,29)11-8-14(22)18(15(23)9-11)16-10-13(19(25)28)20(30-16)27-17-5-3-4-12(26-17)6-7-24/h3-5,8-10,29H,6H2,1-2H3,(H2,25,28)(H,26,27)
InChIKeyMOUFQMUAXPFETF-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.22
Rot. Bonds6

About 2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 59525823) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID59525823
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CC#N)n3)s2)c(F)c1
InChIInChI=1S/C21H18F2N4O2S/c1-21(2,29)11-8-14(22)18(15(23)9-11)16-10-13(19(25)28)20(30-16)27-17-5-3-4-12(26-17)6-7-24/h3-5,8-10,29H,6H2,1-2H3,(H2,25,28)(H,26,27)
InChIKeyMOUFQMUAXPFETF-UHFFFAOYSA-N
XLogP4.22
TPSA112.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 59525823) is 2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CC#N)n3)s2)c(F)c1.
What is the InChIKey of 2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is MOUFQMUAXPFETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-21(2,29)11-8-14(22)18(15(23)9-11)16-10-13(19(25)28)20(30-16)27-17-5-3-4-12(26-17)6-7-24/h3-5,8-10,29H,6H2,1-2H3,(H2,25,28)(H,26,27).
What are the key properties of 2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 59525823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).