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

C36H35FN6O2S2 — CID 89232692

IUPAC3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)C(C)c5ccccc5)CC4)c3F)s2)c1
InChIInChI=1S/C36H35FN6O2S2/c1-24-13-17-38-29(21-24)42-35-40-22-30(47-35)46-28-14-18-39-32(31(28)37)33(44)41-23-36(27-11-7-4-8-12-27)15-19-43(20-16-36)34(45)25(2)26-9-5-3-6-10-26/h3-14,17-18,21-22,25H,15-16,19-20,23H2,1-2H3,(H,41,44)(H,38,40,42)
InChIKeyMBJXPZNGIZFAMI-UHFFFAOYSA-N
MW666.85 g/mol
LogP7.37
Rot. Bonds10

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

3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 89232692) has the molecular formula C36H35FN6O2S2 and a molecular weight of 666.85 g/mol. Its IUPAC name is 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide
PubChem CID89232692
Molecular FormulaC36H35FN6O2S2
Molecular Weight666.85 g/mol
Exact Mass666.22
IUPAC Name3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)C(C)c5ccccc5)CC4)c3F)s2)c1
InChIInChI=1S/C36H35FN6O2S2/c1-24-13-17-38-29(21-24)42-35-40-22-30(47-35)46-28-14-18-39-32(31(28)37)33(44)41-23-36(27-11-7-4-8-12-27)15-19-43(20-16-36)34(45)25(2)26-9-5-3-6-10-26/h3-14,17-18,21-22,25H,15-16,19-20,23H2,1-2H3,(H,41,44)(H,38,40,42)
InChIKeyMBJXPZNGIZFAMI-UHFFFAOYSA-N
XLogP7.37
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 89232692) is 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)C(C)c5ccccc5)CC4)c3F)s2)c1.
What is the InChIKey of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide?
The InChIKey is MBJXPZNGIZFAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O2S2/c1-24-13-17-38-29(21-24)42-35-40-22-30(47-35)46-28-14-18-39-32(31(28)37)33(44)41-23-36(27-11-7-4-8-12-27)15-19-43(20-16-36)34(45)25(2)26-9-5-3-6-10-26/h3-14,17-18,21-22,25H,15-16,19-20,23H2,1-2H3,(H,41,44)(H,38,40,42).
What are the key properties of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide?
3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 666.85 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(2-phenylpropanoyl)piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89232692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).