N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C31H29FN6OS2 — CID 24958114

IUPACN-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCN(C)CC(CNC(=O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29FN6OS2/c1-38(2)21-31(22-11-5-3-6-12-22,23-13-7-4-8-14-23)20-36-29(39)28-27(32)24(16-18-34-28)40-26-19-35-30(41-26)37-25-15-9-10-17-33-25/h3-19H,20-21H2,1-2H3,(H,36,39)(H,33,35,37)
InChIKeyDMWFTQJOHGXXHX-UHFFFAOYSA-N
MW584.75 g/mol
LogP6.24
Rot. Bonds11

About N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24958114) has the molecular formula C31H29FN6OS2 and a molecular weight of 584.75 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID24958114
Molecular FormulaC31H29FN6OS2
Molecular Weight584.75 g/mol
Exact Mass584.18
IUPAC NameN-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCN(C)CC(CNC(=O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29FN6OS2/c1-38(2)21-31(22-11-5-3-6-12-22,23-13-7-4-8-14-23)20-36-29(39)28-27(32)24(16-18-34-28)40-26-19-35-30(41-26)37-25-15-9-10-17-33-25/h3-19H,20-21H2,1-2H3,(H,36,39)(H,33,35,37)
InChIKeyDMWFTQJOHGXXHX-UHFFFAOYSA-N
XLogP6.24
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24958114) is N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is CN(C)CC(CNC(=O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is DMWFTQJOHGXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6OS2/c1-38(2)21-31(22-11-5-3-6-12-22,23-13-7-4-8-14-23)20-36-29(39)28-27(32)24(16-18-34-28)40-26-19-35-30(41-26)37-25-15-9-10-17-33-25/h3-19H,20-21H2,1-2H3,(H,36,39)(H,33,35,37).
What are the key properties of N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 584.75 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-diphenylpropyl]-3-fluoro-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24958114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).