4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide

C23H26FN5O2S — CID 71159239

IUPAC4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCO)C1CCC(c2ncc(-c3cccc(Nc4cc(CF)ccn4)n3)s2)CC1
InChIInChI=1S/C23H26FN5O2S/c24-13-15-8-9-25-21(12-15)29-20-3-1-2-18(28-20)19-14-27-23(32-19)17-6-4-16(5-7-17)22(31)26-10-11-30/h1-3,8-9,12,14,16-17,30H,4-7,10-11,13H2,(H,26,31)(H,25,28,29)
InChIKeyDODZNTVNQIZSNT-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.20
Rot. Bonds8

About 4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide

4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide (PubChem CID 71159239) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
PubChem CID71159239
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCO)C1CCC(c2ncc(-c3cccc(Nc4cc(CF)ccn4)n3)s2)CC1
InChIInChI=1S/C23H26FN5O2S/c24-13-15-8-9-25-21(12-15)29-20-3-1-2-18(28-20)19-14-27-23(32-19)17-6-4-16(5-7-17)22(31)26-10-11-30/h1-3,8-9,12,14,16-17,30H,4-7,10-11,13H2,(H,26,31)(H,25,28,29)
InChIKeyDODZNTVNQIZSNT-UHFFFAOYSA-N
XLogP4.20
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide (CID 71159239) is 4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide is O=C(NCCO)C1CCC(c2ncc(-c3cccc(Nc4cc(CF)ccn4)n3)s2)CC1.
What is the InChIKey of 4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide?
The InChIKey is DODZNTVNQIZSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c24-13-15-8-9-25-21(12-15)29-20-3-1-2-18(28-20)19-14-27-23(32-19)17-6-4-16(5-7-17)22(31)26-10-11-30/h1-3,8-9,12,14,16-17,30H,4-7,10-11,13H2,(H,26,31)(H,25,28,29).
What are the key properties of 4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide?
4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 71159239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).