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

C21H17Cl2N7O2 — CID 118456927

IUPACN-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide
SMILESNc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cnccn5)cc4Cl)C3)ncc(Cl)c12
InChIInChI=1S/C21H17Cl2N7O2/c22-14-7-11(16-9-25-4-5-26-16)1-2-13(14)21(31)28-12-3-6-30(10-12)20-18-17(15(23)8-27-20)19(24)29-32-18/h1-2,4-5,7-9,12H,3,6,10H2,(H2,24,29)(H,28,31)/t12-/m1/s1
InChIKeySLBQFIIBEJXOQE-GFCCVEGCSA-N
MW470.32 g/mol
LogP3.58
Rot. Bonds4

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

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide (PubChem CID 118456927) has the molecular formula C21H17Cl2N7O2 and a molecular weight of 470.32 g/mol. Its IUPAC name is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide
PubChem CID118456927
Molecular FormulaC21H17Cl2N7O2
Molecular Weight470.32 g/mol
Exact Mass469.08
IUPAC NameN-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide
SMILESNc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cnccn5)cc4Cl)C3)ncc(Cl)c12
InChIInChI=1S/C21H17Cl2N7O2/c22-14-7-11(16-9-25-4-5-26-16)1-2-13(14)21(31)28-12-3-6-30(10-12)20-18-17(15(23)8-27-20)19(24)29-32-18/h1-2,4-5,7-9,12H,3,6,10H2,(H2,24,29)(H,28,31)/t12-/m1/s1
InChIKeySLBQFIIBEJXOQE-GFCCVEGCSA-N
XLogP3.58
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(2-cyanopyrimidin-5-yl)benzamide
CID 118456889
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-(2-hydroxyethyl)-3-pyridinyl]benzamide
CID 118456866
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)benzamide
CID 129098553
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide
CID 167106495
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide
CID 118456884
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide
CID 118456977
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-ethyl-5-oxo-1,2,4-triazol-4-yl)benzamide
CID 129098546
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide
CID 129098517
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide
CID 162595114
N-[(3R)-1-(3-amino-4-chloro-5-methyl-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 118457032
N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide
CID 136928985
N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 126842983

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide?
The IUPAC name of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide (CID 118456927) is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide.
What is the SMILES notation for N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide?
The canonical SMILES for N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide is Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cnccn5)cc4Cl)C3)ncc(Cl)c12.
What is the InChIKey of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide?
The InChIKey is SLBQFIIBEJXOQE-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17Cl2N7O2/c22-14-7-11(16-9-25-4-5-26-16)1-2-13(14)21(31)28-12-3-6-30(10-12)20-18-17(15(23)8-27-20)19(24)29-32-18/h1-2,4-5,7-9,12H,3,6,10H2,(H2,24,29)(H,28,31)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide?
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide has a molecular weight of 470.32 g/mol, XLogP of 3.58, 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]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide is sourced from PubChem (CID 118456927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).