3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide

C24H20FN5O3S — CID 68602346

IUPAC3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide
SMILESN#Cc1c(N)nc(SCc2cccc(C(=O)NC[C@@H](O)CO)c2)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C24H20FN5O3S/c25-17-6-4-15(5-7-17)21-19(9-26)22(28)30-24(20(21)10-27)34-13-14-2-1-3-16(8-14)23(33)29-11-18(32)12-31/h1-8,18,31-32H,11-13H2,(H2,28,30)(H,29,33)/t18-/m1/s1
InChIKeyJPFRNQVVUWGFLY-GOSISDBHSA-N
MW477.52 g/mol
LogP2.59
Rot. Bonds8

About 3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide

3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide (PubChem CID 68602346) has the molecular formula C24H20FN5O3S and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide.

Molecular Properties

Compound Name3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide
PubChem CID68602346
Molecular FormulaC24H20FN5O3S
Molecular Weight477.52 g/mol
Exact Mass477.13
IUPAC Name3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide
SMILESN#Cc1c(N)nc(SCc2cccc(C(=O)NC[C@@H](O)CO)c2)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C24H20FN5O3S/c25-17-6-4-15(5-7-17)21-19(9-26)22(28)30-24(20(21)10-27)34-13-14-2-1-3-16(8-14)23(33)29-11-18(32)12-31/h1-8,18,31-32H,11-13H2,(H2,28,30)(H,29,33)/t18-/m1/s1
InChIKeyJPFRNQVVUWGFLY-GOSISDBHSA-N
XLogP2.59
TPSA156.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide?
The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide (CID 68602346) is 3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide.
What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide?
The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide is N#Cc1c(N)nc(SCc2cccc(C(=O)NC[C@@H](O)CO)c2)c(C#N)c1-c1ccc(F)cc1.
What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide?
The InChIKey is JPFRNQVVUWGFLY-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20FN5O3S/c25-17-6-4-15(5-7-17)21-19(9-26)22(28)30-24(20(21)10-27)34-13-14-2-1-3-16(8-14)23(33)29-11-18(32)12-31/h1-8,18,31-32H,11-13H2,(H2,28,30)(H,29,33)/t18-/m1/s1.
What are the key properties of 3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide?
3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide has a molecular weight of 477.52 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide is sourced from PubChem (CID 68602346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).