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

C29H32FN7O2S2 — CID 59321407

IUPAC3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCOCCN1CCC(CNC(=O)c2nccc(Sc3cnc(Nc4cc(C)ccn4)s3)c2F)(c2ccccn2)CC1
InChIInChI=1S/C29H32FN7O2S2/c1-20-6-11-32-23(17-20)36-28-34-18-24(41-28)40-21-7-12-33-26(25(21)30)27(38)35-19-29(22-5-3-4-10-31-22)8-13-37(14-9-29)15-16-39-2/h3-7,10-12,17-18H,8-9,13-16,19H2,1-2H3,(H,35,38)(H,32,34,36)
InChIKeyOHHDFXGMSRPVSW-UHFFFAOYSA-N
MW593.75 g/mol
LogP5.08
Rot. Bonds11

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

3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 59321407) has the molecular formula C29H32FN7O2S2 and a molecular weight of 593.75 g/mol. Its IUPAC name is 3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID59321407
Molecular FormulaC29H32FN7O2S2
Molecular Weight593.75 g/mol
Exact Mass593.20
IUPAC Name3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCOCCN1CCC(CNC(=O)c2nccc(Sc3cnc(Nc4cc(C)ccn4)s3)c2F)(c2ccccn2)CC1
InChIInChI=1S/C29H32FN7O2S2/c1-20-6-11-32-23(17-20)36-28-34-18-24(41-28)40-21-7-12-33-26(25(21)30)27(38)35-19-29(22-5-3-4-10-31-22)8-13-37(14-9-29)15-16-39-2/h3-7,10-12,17-18H,8-9,13-16,19H2,1-2H3,(H,35,38)(H,32,34,36)
InChIKeyOHHDFXGMSRPVSW-UHFFFAOYSA-N
XLogP5.08
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-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-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59321407) is 3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-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-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is COCCN1CCC(CNC(=O)c2nccc(Sc3cnc(Nc4cc(C)ccn4)s3)c2F)(c2ccccn2)CC1.
What is the InChIKey of 3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is OHHDFXGMSRPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2S2/c1-20-6-11-32-23(17-20)36-28-34-18-24(41-28)40-21-7-12-33-26(25(21)30)27(38)35-19-29(22-5-3-4-10-31-22)8-13-37(14-9-29)15-16-39-2/h3-7,10-12,17-18H,8-9,13-16,19H2,1-2H3,(H,35,38)(H,32,34,36).
What are the key properties of 3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 593.75 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 59321407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).