N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

C22H22F3N3O3S — CID 140554778

IUPACN-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(NC(=O)c2ccsc2)c(F)c1Nc1cccc(COCC(F)F)n1
InChIInChI=1S/C22H22F3N3O3S/c1-22(2,30)15-6-7-16(27-21(29)13-8-9-32-12-13)19(25)20(15)28-18-5-3-4-14(26-18)10-31-11-17(23)24/h3-9,12,17,30H,10-11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyLHXDCFQVSXGPQD-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.29
Rot. Bonds9

About N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 140554778) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID140554778
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC NameN-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(NC(=O)c2ccsc2)c(F)c1Nc1cccc(COCC(F)F)n1
InChIInChI=1S/C22H22F3N3O3S/c1-22(2,30)15-6-7-16(27-21(29)13-8-9-32-12-13)19(25)20(15)28-18-5-3-4-14(26-18)10-31-11-17(23)24/h3-9,12,17,30H,10-11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyLHXDCFQVSXGPQD-UHFFFAOYSA-N
XLogP5.29
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 140554778) is N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is CC(C)(O)c1ccc(NC(=O)c2ccsc2)c(F)c1Nc1cccc(COCC(F)F)n1.
What is the InChIKey of N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is LHXDCFQVSXGPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-22(2,30)15-6-7-16(27-21(29)13-8-9-32-12-13)19(25)20(15)28-18-5-3-4-14(26-18)10-31-11-17(23)24/h3-9,12,17,30H,10-11H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 140554778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).