3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C34H35FN6O2S2 — CID 59200412

IUPAC3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCOCCN(C)CC(CNC(=O)c1nccc(Sc2cnc(Nc3cc(C)ccn3)s2)c1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35FN6O2S2/c1-24-14-16-36-28(20-24)40-33-38-21-29(45-33)44-27-15-17-37-31(30(27)35)32(42)39-22-34(23-41(2)18-19-43-3,25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,20-21H,18-19,22-23H2,1-3H3,(H,39,42)(H,36,38,40)
InChIKeyDPPGBYHMLMEEII-UHFFFAOYSA-N
MW642.83 g/mol
LogP6.57
Rot. Bonds14

About 3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 59200412) has the molecular formula C34H35FN6O2S2 and a molecular weight of 642.83 g/mol. Its IUPAC name is 3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID59200412
Molecular FormulaC34H35FN6O2S2
Molecular Weight642.83 g/mol
Exact Mass642.22
IUPAC Name3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCOCCN(C)CC(CNC(=O)c1nccc(Sc2cnc(Nc3cc(C)ccn3)s2)c1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35FN6O2S2/c1-24-14-16-36-28(20-24)40-33-38-21-29(45-33)44-27-15-17-37-31(30(27)35)32(42)39-22-34(23-41(2)18-19-43-3,25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,20-21H,18-19,22-23H2,1-3H3,(H,39,42)(H,36,38,40)
InChIKeyDPPGBYHMLMEEII-UHFFFAOYSA-N
XLogP6.57
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-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-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59200412) is 3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is COCCN(C)CC(CNC(=O)c1nccc(Sc2cnc(Nc3cc(C)ccn3)s2)c1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is DPPGBYHMLMEEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O2S2/c1-24-14-16-36-28(20-24)40-33-38-21-29(45-33)44-27-15-17-37-31(30(27)35)32(42)39-22-34(23-41(2)18-19-43-3,25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,20-21H,18-19,22-23H2,1-3H3,(H,39,42)(H,36,38,40).
What are the key properties of 3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 642.83 g/mol, XLogP of 6.57, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[2-methoxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 59200412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).