N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide

C19H17ClN8O2 — CID 118457052

IUPACN-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
SMILESNc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)nccc12
InChIInChI=1S/C19H17ClN8O2/c20-15-7-12(28-9-23-24-10-28)1-2-13(15)19(29)25-11-4-6-27(8-11)18-16-14(3-5-22-18)17(21)26-30-16/h1-3,5,7,9-11H,4,6,8H2,(H2,21,26)(H,25,29)
InChIKeyXUCAJAOOHXXPKA-UHFFFAOYSA-N
MW424.85 g/mol
LogP2.05
Rot. Bonds4

About N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide

N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 118457052) has the molecular formula C19H17ClN8O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID118457052
Molecular FormulaC19H17ClN8O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC NameN-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
SMILESNc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)nccc12
InChIInChI=1S/C19H17ClN8O2/c20-15-7-12(28-9-23-24-10-28)1-2-13(15)19(29)25-11-4-6-27(8-11)18-16-14(3-5-22-18)17(21)26-30-16/h1-3,5,7,9-11H,4,6,8H2,(H2,21,26)(H,25,29)
InChIKeyXUCAJAOOHXXPKA-UHFFFAOYSA-N
XLogP2.05
TPSA127.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide (CID 118457052) is N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide is Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)nccc12.
What is the InChIKey of N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is XUCAJAOOHXXPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8O2/c20-15-7-12(28-9-23-24-10-28)1-2-13(15)19(29)25-11-4-6-27(8-11)18-16-14(3-5-22-18)17(21)26-30-16/h1-3,5,7,9-11H,4,6,8H2,(H2,21,26)(H,25,29).
What are the key properties of N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 424.85 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 118457052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).