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

C33H30FN7O2S2 — CID 24995842

IUPAC3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)c5cccnc5)CC4)c3F)s2)c1
InChIInChI=1S/C33H30FN7O2S2/c1-22-9-14-36-26(18-22)40-32-38-20-27(45-32)44-25-10-15-37-29(28(25)34)30(42)39-21-33(24-7-3-2-4-8-24)11-16-41(17-12-33)31(43)23-6-5-13-35-19-23/h2-10,13-15,18-20H,11-12,16-17,21H2,1H3,(H,39,42)(H,36,38,40)
InChIKeyPORNUAATGGZPIY-UHFFFAOYSA-N
MW639.78 g/mol
LogP6.27
Rot. Bonds9

About 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 24995842) has the molecular formula C33H30FN7O2S2 and a molecular weight of 639.78 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-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide
PubChem CID24995842
Molecular FormulaC33H30FN7O2S2
Molecular Weight639.78 g/mol
Exact Mass639.19
IUPAC Name3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)c5cccnc5)CC4)c3F)s2)c1
InChIInChI=1S/C33H30FN7O2S2/c1-22-9-14-36-26(18-22)40-32-38-20-27(45-32)44-25-10-15-37-29(28(25)34)30(42)39-21-33(24-7-3-2-4-8-24)11-16-41(17-12-33)31(43)23-6-5-13-35-19-23/h2-10,13-15,18-20H,11-12,16-17,21H2,1H3,(H,39,42)(H,36,38,40)
InChIKeyPORNUAATGGZPIY-UHFFFAOYSA-N
XLogP6.27
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 24995842) is 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)c5cccnc5)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-(pyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide?
The InChIKey is PORNUAATGGZPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O2S2/c1-22-9-14-36-26(18-22)40-32-38-20-27(45-32)44-25-10-15-37-29(28(25)34)30(42)39-21-33(24-7-3-2-4-8-24)11-16-41(17-12-33)31(43)23-6-5-13-35-19-23/h2-10,13-15,18-20H,11-12,16-17,21H2,1H3,(H,39,42)(H,36,38,40).
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-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 639.78 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-(pyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 24995842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).