5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide

C23H20F4N4O2S — CID 118195180

IUPAC5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C23H20F4N4O2S/c24-17-7-15(9-28-11-17)20-8-16(10-29-21(20)31-6-5-14(12-31)13-32)22(33)30-18-1-3-19(4-2-18)34-23(25,26)27/h1-4,7-11,14,32H,5-6,12-13H2,(H,30,33)/t14-/m0/s1
InChIKeyNLBZMQHSSKCPHV-AWEZNQCLSA-N
MW492.50 g/mol
LogP4.97
Rot. Bonds6

About 5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide

5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide (PubChem CID 118195180) has the molecular formula C23H20F4N4O2S and a molecular weight of 492.50 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
PubChem CID118195180
Molecular FormulaC23H20F4N4O2S
Molecular Weight492.50 g/mol
Exact Mass492.12
IUPAC Name5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C23H20F4N4O2S/c24-17-7-15(9-28-11-17)20-8-16(10-29-21(20)31-6-5-14(12-31)13-32)22(33)30-18-1-3-19(4-2-18)34-23(25,26)27/h1-4,7-11,14,32H,5-6,12-13H2,(H,30,33)/t14-/m0/s1
InChIKeyNLBZMQHSSKCPHV-AWEZNQCLSA-N
XLogP4.97
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide (CID 118195180) is 5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The InChIKey is NLBZMQHSSKCPHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F4N4O2S/c24-17-7-15(9-28-11-17)20-8-16(10-29-21(20)31-6-5-14(12-31)13-32)22(33)30-18-1-3-19(4-2-18)34-23(25,26)27/h1-4,7-11,14,32H,5-6,12-13H2,(H,30,33)/t14-/m0/s1.
What are the key properties of 5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 4.97, 6 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)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).