N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide

C31H31F3N6O4S — CID 155023692

IUPACN-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(Nc4ccccc4)n3)c(N3CCC(C(F)(F)F)CC3)n2)cn1
InChIInChI=1S/C31H31F3N6O4S/c1-20(2)44-27-14-11-21(19-35-27)25-13-12-24(29(37-25)40-17-15-22(16-18-40)31(32,33)34)30(41)39-45(42,43)28-10-6-9-26(38-28)36-23-7-4-3-5-8-23/h3-14,19-20,22H,15-18H2,1-2H3,(H,36,38)(H,39,41)
InChIKeyWCIVAIYDQWSLRJ-UHFFFAOYSA-N
MW640.69 g/mol
LogP5.97
Rot. Bonds9

About N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide

N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 155023692) has the molecular formula C31H31F3N6O4S and a molecular weight of 640.69 g/mol. Its IUPAC name is N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
PubChem CID155023692
Molecular FormulaC31H31F3N6O4S
Molecular Weight640.69 g/mol
Exact Mass640.21
IUPAC NameN-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(Nc4ccccc4)n3)c(N3CCC(C(F)(F)F)CC3)n2)cn1
InChIInChI=1S/C31H31F3N6O4S/c1-20(2)44-27-14-11-21(19-35-27)25-13-12-24(29(37-25)40-17-15-22(16-18-40)31(32,33)34)30(41)39-45(42,43)28-10-6-9-26(38-28)36-23-7-4-3-5-8-23/h3-14,19-20,22H,15-18H2,1-2H3,(H,36,38)(H,39,41)
InChIKeyWCIVAIYDQWSLRJ-UHFFFAOYSA-N
XLogP5.97
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide (CID 155023692) is N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide is CC(C)Oc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(Nc4ccccc4)n3)c(N3CCC(C(F)(F)F)CC3)n2)cn1.
What is the InChIKey of N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is WCIVAIYDQWSLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O4S/c1-20(2)44-27-14-11-21(19-35-27)25-13-12-24(29(37-25)40-17-15-22(16-18-40)31(32,33)34)30(41)39-45(42,43)28-10-6-9-26(38-28)36-23-7-4-3-5-8-23/h3-14,19-20,22H,15-18H2,1-2H3,(H,36,38)(H,39,41).
What are the key properties of N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 640.69 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-anilino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155023692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).