N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide

C22H16F5N5OS — CID 162444582

IUPACN-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(F)cc12)c1nc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)cs1
InChIInChI=1S/C22H16F5N5OS/c23-13-6-12-16(7-14(13)24)28-9-17(12)30-20(33)21-31-18(10-34-21)11-5-15(25)19(29-8-11)32-3-1-22(26,27)2-4-32/h5-10,28H,1-4H2,(H,30,33)
InChIKeyLDLXIWAMZSBMGU-UHFFFAOYSA-N
MW493.46 g/mol
LogP5.59
Rot. Bonds4

About N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide

N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide (PubChem CID 162444582) has the molecular formula C22H16F5N5OS and a molecular weight of 493.46 g/mol. Its IUPAC name is N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide
PubChem CID162444582
Molecular FormulaC22H16F5N5OS
Molecular Weight493.46 g/mol
Exact Mass493.10
IUPAC NameN-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(F)cc12)c1nc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)cs1
InChIInChI=1S/C22H16F5N5OS/c23-13-6-12-16(7-14(13)24)28-9-17(12)30-20(33)21-31-18(10-34-21)11-5-15(25)19(29-8-11)32-3-1-22(26,27)2-4-32/h5-10,28H,1-4H2,(H,30,33)
InChIKeyLDLXIWAMZSBMGU-UHFFFAOYSA-N
XLogP5.59
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide (CID 162444582) is N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide is O=C(Nc1c[nH]c2cc(F)c(F)cc12)c1nc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)cs1.
What is the InChIKey of N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The InChIKey is LDLXIWAMZSBMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5OS/c23-13-6-12-16(7-14(13)24)28-9-17(12)30-20(33)21-31-18(10-34-21)11-5-15(25)19(29-8-11)32-3-1-22(26,27)2-4-32/h5-10,28H,1-4H2,(H,30,33).
What are the key properties of N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide?
N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide has a molecular weight of 493.46 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 162444582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).