(7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C18H15F2N5O3 — CID 135954369

IUPAC(7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@@H](c2ccc(COc3ccc(F)cc3F)o2)n2ncnc2N1
InChIInChI=1S/C18H15F2N5O3/c1-9-15(17(21)26)16(25-18(24-9)22-8-23-25)14-5-3-11(28-14)7-27-13-4-2-10(19)6-12(13)20/h2-6,8,16H,7H2,1H3,(H2,21,26)(H,22,23,24)/t16-/m1/s1
InChIKeyIYNKHLITEMYQPT-MRXNPFEDSA-N
MW387.35 g/mol
LogP2.50
Rot. Bonds5

About (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135954369) has the molecular formula C18H15F2N5O3 and a molecular weight of 387.35 g/mol. Its IUPAC name is (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135954369
Molecular FormulaC18H15F2N5O3
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name(7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@@H](c2ccc(COc3ccc(F)cc3F)o2)n2ncnc2N1
InChIInChI=1S/C18H15F2N5O3/c1-9-15(17(21)26)16(25-18(24-9)22-8-23-25)14-5-3-11(28-14)7-27-13-4-2-10(19)6-12(13)20/h2-6,8,16H,7H2,1H3,(H2,21,26)(H,22,23,24)/t16-/m1/s1
InChIKeyIYNKHLITEMYQPT-MRXNPFEDSA-N
XLogP2.50
TPSA108.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(7R)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135933013
7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805586
7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633345
(7S)-7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136901769
7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825994
ethyl (7R)-7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194656
ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4525971
7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792769
(7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135696476
7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5090757
(7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 696318
(7S)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1178799

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135954369) is (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)[C@@H](c2ccc(COc3ccc(F)cc3F)o2)n2ncnc2N1.
What is the InChIKey of (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is IYNKHLITEMYQPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15F2N5O3/c1-9-15(17(21)26)16(25-18(24-9)22-8-23-25)14-5-3-11(28-14)7-27-13-4-2-10(19)6-12(13)20/h2-6,8,16H,7H2,1H3,(H2,21,26)(H,22,23,24)/t16-/m1/s1.
What are the key properties of (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 387.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135954369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).