3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C29H24FN5O2S2 — CID 24958111

IUPAC3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESO=C(NC[C@H](c1ccccc1)c1ccccc1CO)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F
InChIInChI=1S/C29H24FN5O2S2/c30-26-23(38-25-17-34-29(39-25)35-24-12-6-7-14-31-24)13-15-32-27(26)28(37)33-16-22(19-8-2-1-3-9-19)21-11-5-4-10-20(21)18-36/h1-15,17,22,36H,16,18H2,(H,33,37)(H,31,34,35)/t22-/m1/s1
InChIKeyIFBXWLONWUZDID-JOCHJYFZSA-N
MW557.68 g/mol
LogP6.02
Rot. Bonds10

About 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24958111) has the molecular formula C29H24FN5O2S2 and a molecular weight of 557.68 g/mol. Its IUPAC name is 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID24958111
Molecular FormulaC29H24FN5O2S2
Molecular Weight557.68 g/mol
Exact Mass557.14
IUPAC Name3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESO=C(NC[C@H](c1ccccc1)c1ccccc1CO)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F
InChIInChI=1S/C29H24FN5O2S2/c30-26-23(38-25-17-34-29(39-25)35-24-12-6-7-14-31-24)13-15-32-27(26)28(37)33-16-22(19-8-2-1-3-9-19)21-11-5-4-10-20(21)18-36/h1-15,17,22,36H,16,18H2,(H,33,37)(H,31,34,35)/t22-/m1/s1
InChIKeyIFBXWLONWUZDID-JOCHJYFZSA-N
XLogP6.02
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24958111) is 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is O=C(NC[C@H](c1ccccc1)c1ccccc1CO)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F.
What is the InChIKey of 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is IFBXWLONWUZDID-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H24FN5O2S2/c30-26-23(38-25-17-34-29(39-25)35-24-12-6-7-14-31-24)13-15-32-27(26)28(37)33-16-22(19-8-2-1-3-9-19)21-11-5-4-10-20(21)18-36/h1-15,17,22,36H,16,18H2,(H,33,37)(H,31,34,35)/t22-/m1/s1.
What are the key properties of 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2R)-2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24958111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).