N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C18H21F2N7OS — CID 142415496

IUPACN-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@H](C)[C@@H](c3cc(C(F)F)nc4ncnn34)C2)s1
InChIInChI=1S/C18H21F2N7OS/c1-10-3-4-26(7-12-6-21-18(29-12)24-11(2)28)8-13(10)15-5-14(16(19)20)25-17-22-9-23-27(15)17/h5-6,9-10,13,16H,3-4,7-8H2,1-2H3,(H,21,24,28)/t10-,13-/m0/s1
InChIKeyRYXFSFYDWPDUPL-GWCFXTLKSA-N
MW421.48 g/mol
LogP3.10
Rot. Bonds5

About N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 142415496) has the molecular formula C18H21F2N7OS and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID142415496
Molecular FormulaC18H21F2N7OS
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC NameN-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@H](C)[C@@H](c3cc(C(F)F)nc4ncnn34)C2)s1
InChIInChI=1S/C18H21F2N7OS/c1-10-3-4-26(7-12-6-21-18(29-12)24-11(2)28)8-13(10)15-5-14(16(19)20)25-17-22-9-23-27(15)17/h5-6,9-10,13,16H,3-4,7-8H2,1-2H3,(H,21,24,28)/t10-,13-/m0/s1
InChIKeyRYXFSFYDWPDUPL-GWCFXTLKSA-N
XLogP3.10
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 142415496) is N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CC[C@H](C)[C@@H](c3cc(C(F)F)nc4ncnn34)C2)s1.
What is the InChIKey of N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is RYXFSFYDWPDUPL-GWCFXTLKSA-N. The full InChI is InChI=1S/C18H21F2N7OS/c1-10-3-4-26(7-12-6-21-18(29-12)24-11(2)28)8-13(10)15-5-14(16(19)20)25-17-22-9-23-27(15)17/h5-6,9-10,13,16H,3-4,7-8H2,1-2H3,(H,21,24,28)/t10-,13-/m0/s1.
What are the key properties of N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 142415496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).