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

C24H22Cl2N6O3 — CID 118456866

IUPACN-[(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
SMILESNc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cncc(CCO)c5)cc4Cl)C3)ncc(Cl)c12
InChIInChI=1S/C24H22Cl2N6O3/c25-18-8-14(15-7-13(4-6-33)9-28-10-15)1-2-17(18)24(34)30-16-3-5-32(12-16)23-21-20(19(26)11-29-23)22(27)31-35-21/h1-2,7-11,16,33H,3-6,12H2,(H2,27,31)(H,30,34)/t16-/m1/s1
InChIKeyDSWVBWAQSMDXOY-MRXNPFEDSA-N
MW513.39 g/mol
LogP3.72
Rot. Bonds6

About 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

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 (PubChem CID 118456866) has the molecular formula C24H22Cl2N6O3 and a molecular weight of 513.39 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-[5-(2-hydroxyethyl)-3-pyridinyl]benzamide.

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-[5-(2-hydroxyethyl)-3-pyridinyl]benzamide
PubChem CID118456866
Molecular FormulaC24H22Cl2N6O3
Molecular Weight513.39 g/mol
Exact Mass512.11
IUPAC NameN-[(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
SMILESNc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cncc(CCO)c5)cc4Cl)C3)ncc(Cl)c12
InChIInChI=1S/C24H22Cl2N6O3/c25-18-8-14(15-7-13(4-6-33)9-28-10-15)1-2-17(18)24(34)30-16-3-5-32(12-16)23-21-20(19(26)11-29-23)22(27)31-35-21/h1-2,7-11,16,33H,3-6,12H2,(H2,27,31)(H,30,34)/t16-/m1/s1
InChIKeyDSWVBWAQSMDXOY-MRXNPFEDSA-N
XLogP3.72
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-(2-cyanopyrimidin-5-yl)benzamide
CID 118456889
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-[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-(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-[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-[(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?
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-[5-(2-hydroxyethyl)-3-pyridinyl]benzamide (CID 118456866) is 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.
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-[5-(2-hydroxyethyl)-3-pyridinyl]benzamide?
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-[5-(2-hydroxyethyl)-3-pyridinyl]benzamide is Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cncc(CCO)c5)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-[5-(2-hydroxyethyl)-3-pyridinyl]benzamide?
The InChIKey is DSWVBWAQSMDXOY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22Cl2N6O3/c25-18-8-14(15-7-13(4-6-33)9-28-10-15)1-2-17(18)24(34)30-16-3-5-32(12-16)23-21-20(19(26)11-29-23)22(27)31-35-21/h1-2,7-11,16,33H,3-6,12H2,(H2,27,31)(H,30,34)/t16-/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-[5-(2-hydroxyethyl)-3-pyridinyl]benzamide?
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 has a molecular weight of 513.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 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-[5-(2-hydroxyethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 118456866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).