N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide

C20H17ClFN7O2 — CID 118457022

IUPACN-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide
SMILESNc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cncn5)cc4F)C3)ccc(Cl)c12
InChIInChI=1S/C20H17ClFN7O2/c21-14-3-4-16(18-17(14)19(23)27-31-18)28-6-5-11(8-28)26-20(30)13-2-1-12(7-15(13)22)29-10-24-9-25-29/h1-4,7,9-11H,5-6,8H2,(H2,23,27)(H,26,30)/t11-/m1/s1
InChIKeySHGRAWLQPPFJQB-LLVKDONJSA-N
MW441.85 g/mol
LogP2.79
Rot. Bonds4

About N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide

N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 118457022) has the molecular formula C20H17ClFN7O2 and a molecular weight of 441.85 g/mol. Its IUPAC name is N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID118457022
Molecular FormulaC20H17ClFN7O2
Molecular Weight441.85 g/mol
Exact Mass441.11
IUPAC NameN-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide
SMILESNc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cncn5)cc4F)C3)ccc(Cl)c12
InChIInChI=1S/C20H17ClFN7O2/c21-14-3-4-16(18-17(14)19(23)27-31-18)28-6-5-11(8-28)26-20(30)13-2-1-12(7-15(13)22)29-10-24-9-25-29/h1-4,7,9-11H,5-6,8H2,(H2,23,27)(H,26,30)/t11-/m1/s1
InChIKeySHGRAWLQPPFJQB-LLVKDONJSA-N
XLogP2.79
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide (CID 118457022) is N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide is Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cncn5)cc4F)C3)ccc(Cl)c12.
What is the InChIKey of N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is SHGRAWLQPPFJQB-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17ClFN7O2/c21-14-3-4-16(18-17(14)19(23)27-31-18)28-6-5-11(8-28)26-20(30)13-2-1-12(7-15(13)22)29-10-24-9-25-29/h1-4,7,9-11H,5-6,8H2,(H2,23,27)(H,26,30)/t11-/m1/s1.
What are the key properties of N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 441.85 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3-amino-4-chloro-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-fluoro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 118457022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).