N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide

C21H19ClFN9O2 — CID 151829603

IUPACN-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4noc(C5(C)CC5)n4)c(Cl)c3F)n2)n1
InChIInChI=1S/C21H19ClFN9O2/c1-21(6-7-21)19-28-17(31-34-19)18(33)24-9-11-3-4-12(15(23)14(11)22)16-25-10-26-20(29-16)27-13-5-8-32(2)30-13/h3-5,8,10H,6-7,9H2,1-2H3,(H,24,33)(H,25,26,27,29,30)
InChIKeySEIZZMWRXMZXHZ-UHFFFAOYSA-N
MW483.90 g/mol
LogP3.17
Rot. Bonds7

About N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide

N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 151829603) has the molecular formula C21H19ClFN9O2 and a molecular weight of 483.90 g/mol. Its IUPAC name is N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
PubChem CID151829603
Molecular FormulaC21H19ClFN9O2
Molecular Weight483.90 g/mol
Exact Mass483.13
IUPAC NameN-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4noc(C5(C)CC5)n4)c(Cl)c3F)n2)n1
InChIInChI=1S/C21H19ClFN9O2/c1-21(6-7-21)19-28-17(31-34-19)18(33)24-9-11-3-4-12(15(23)14(11)22)16-25-10-26-20(29-16)27-13-5-8-32(2)30-13/h3-5,8,10H,6-7,9H2,1-2H3,(H,24,33)(H,25,26,27,29,30)
InChIKeySEIZZMWRXMZXHZ-UHFFFAOYSA-N
XLogP3.17
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.90
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide (CID 151829603) is N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide is Cn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4noc(C5(C)CC5)n4)c(Cl)c3F)n2)n1.
What is the InChIKey of N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is SEIZZMWRXMZXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN9O2/c1-21(6-7-21)19-28-17(31-34-19)18(33)24-9-11-3-4-12(15(23)14(11)22)16-25-10-26-20(29-16)27-13-5-8-32(2)30-13/h3-5,8,10H,6-7,9H2,1-2H3,(H,24,33)(H,25,26,27,29,30).
What are the key properties of N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?
N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 483.90 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 151829603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).