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

C22H16Cl2N8O2 — CID 118456889

IUPACN-[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
SMILESN#Cc1ncc(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)cn1
InChIInChI=1S/C22H16Cl2N8O2/c23-15-5-11(12-7-27-17(6-25)28-8-12)1-2-14(15)22(33)30-13-3-4-32(10-13)21-19-18(16(24)9-29-21)20(26)31-34-19/h1-2,5,7-9,13H,3-4,10H2,(H2,26,31)(H,30,33)
InChIKeyNCVBONNMRJJMEB-UHFFFAOYSA-N
MW495.33 g/mol
LogP3.45
Rot. Bonds4

About 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

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 (PubChem CID 118456889) has the molecular formula C22H16Cl2N8O2 and a molecular weight of 495.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID118456889
Molecular FormulaC22H16Cl2N8O2
Molecular Weight495.33 g/mol
Exact Mass494.08
IUPAC NameN-[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
SMILESN#Cc1ncc(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)cn1
InChIInChI=1S/C22H16Cl2N8O2/c23-15-5-11(12-7-27-17(6-25)28-8-12)1-2-14(15)22(33)30-13-3-4-32(10-13)21-19-18(16(24)9-29-21)20(26)31-34-19/h1-2,5,7-9,13H,3-4,10H2,(H2,26,31)(H,30,33)
InChIKeyNCVBONNMRJJMEB-UHFFFAOYSA-N
XLogP3.45
TPSA146.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[5-(2-hydroxyethyl)-3-pyridinyl]benzamide
CID 118456866
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-[(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-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide
CID 118456977
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-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 126842983
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ncc(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)cn1.
What is the InChIKey of 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?
The InChIKey is NCVBONNMRJJMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N8O2/c23-15-5-11(12-7-27-17(6-25)28-8-12)1-2-14(15)22(33)30-13-3-4-32(10-13)21-19-18(16(24)9-29-21)20(26)31-34-19/h1-2,5,7-9,13H,3-4,10H2,(H2,26,31)(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 495.33 g/mol, XLogP of 3.45, 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-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(2-cyanopyrimidin-5-yl)benzamide is sourced from PubChem (CID 118456889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).