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BLWPWYKXWJNMJA-UHFFFAOYSA-N

C26H29F4N5O4S — CID 121250654

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[[3-(trifluoromethyl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(NC3CCCC(C(F)(F)F)C3)n2)c1
InChIInChI=1S/C26H29F4N5O4S/c1-15(2)14-39-20-11-16(10-18(27)13-20)22-7-6-21(25(36)35-40(37,38)23-8-9-31-34-23)24(33-22)32-19-5-3-4-17(12-19)26(28,29)30/h6-11,13,15,17,19H,3-5,12,14H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyBLWPWYKXWJNMJA-UHFFFAOYSA-N
MW583.61 g/mol
LogP5.30
Rot. Bonds9

About BLWPWYKXWJNMJA-UHFFFAOYSA-N

BLWPWYKXWJNMJA-UHFFFAOYSA-N (PubChem CID 121250654) has the molecular formula C26H29F4N5O4S and a molecular weight of 583.61 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[[3-(trifluoromethyl)cyclohexyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameBLWPWYKXWJNMJA-UHFFFAOYSA-N
PubChem CID121250654
Molecular FormulaC26H29F4N5O4S
Molecular Weight583.61 g/mol
Exact Mass583.19
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[[3-(trifluoromethyl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(NC3CCCC(C(F)(F)F)C3)n2)c1
InChIInChI=1S/C26H29F4N5O4S/c1-15(2)14-39-20-11-16(10-18(27)13-20)22-7-6-21(25(36)35-40(37,38)23-8-9-31-34-23)24(33-22)32-19-5-3-4-17(12-19)26(28,29)30/h6-11,13,15,17,19H,3-5,12,14H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyBLWPWYKXWJNMJA-UHFFFAOYSA-N
XLogP5.30
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of BLWPWYKXWJNMJA-UHFFFAOYSA-N?
The IUPAC name of BLWPWYKXWJNMJA-UHFFFAOYSA-N (CID 121250654) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[[3-(trifluoromethyl)cyclohexyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for BLWPWYKXWJNMJA-UHFFFAOYSA-N?
The canonical SMILES for BLWPWYKXWJNMJA-UHFFFAOYSA-N is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(NC3CCCC(C(F)(F)F)C3)n2)c1.
What is the InChIKey of BLWPWYKXWJNMJA-UHFFFAOYSA-N?
The InChIKey is BLWPWYKXWJNMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O4S/c1-15(2)14-39-20-11-16(10-18(27)13-20)22-7-6-21(25(36)35-40(37,38)23-8-9-31-34-23)24(33-22)32-19-5-3-4-17(12-19)26(28,29)30/h6-11,13,15,17,19H,3-5,12,14H2,1-2H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of BLWPWYKXWJNMJA-UHFFFAOYSA-N?
BLWPWYKXWJNMJA-UHFFFAOYSA-N has a molecular weight of 583.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for BLWPWYKXWJNMJA-UHFFFAOYSA-N is sourced from PubChem (CID 121250654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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