5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C22H17F5N4O2S — CID 118195345

IUPAC5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C22H17F5N4O2S/c23-14-5-12(8-28-10-14)17-6-13(9-29-20(17)31-4-3-16(32)11-31)21(33)30-15-1-2-19(18(24)7-15)34-22(25,26)27/h1-2,5-10,16,32H,3-4,11H2,(H,30,33)/t16-/m1/s1
InChIKeyKRUWNFCYFMCNDL-MRXNPFEDSA-N
MW496.46 g/mol
LogP4.86
Rot. Bonds5

About 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118195345) has the molecular formula C22H17F5N4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118195345
Molecular FormulaC22H17F5N4O2S
Molecular Weight496.46 g/mol
Exact Mass496.10
IUPAC Name5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C22H17F5N4O2S/c23-14-5-12(8-28-10-14)17-6-13(9-29-20(17)31-4-3-16(32)11-31)21(33)30-15-1-2-19(18(24)7-15)34-22(25,26)27/h1-2,5-10,16,32H,3-4,11H2,(H,30,33)/t16-/m1/s1
InChIKeyKRUWNFCYFMCNDL-MRXNPFEDSA-N
XLogP4.86
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 89908303
CID 89908303
CID 89906128
CID 89906128
CID 89907280
CID 89907280
CID 89907917
CID 89907917
CID 89908453
CID 89908453
CID 118045158
CID 118045158
CID 118195080
CID 118195080
CID 118195105
CID 118195105
CID 118195175
CID 118195175
CID 118195180
CID 118195180
CID 118195184
CID 118195184
CID 118195190
CID 118195190

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118195345) is 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is KRUWNFCYFMCNDL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H17F5N4O2S/c23-14-5-12(8-28-10-14)17-6-13(9-29-20(17)31-4-3-16(32)11-31)21(33)30-15-1-2-19(18(24)7-15)34-22(25,26)27/h1-2,5-10,16,32H,3-4,11H2,(H,30,33)/t16-/m1/s1.
What are the key properties of 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 496.46 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118195345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).