[(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate

C23H25Cl2N7O3S — CID 118643747

IUPAC[(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@@H]1[C@H](Nc2c(Cl)cnc3nc(-c4sc(N5CC[C@@H](O)C5)nc4Cl)[nH]c23)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C23H25Cl2N7O3S/c1-31(2)23(34)35-17-11-4-3-10(7-11)14(17)27-15-13(24)8-26-20-16(15)28-21(30-20)18-19(25)29-22(36-18)32-6-5-12(33)9-32/h3-4,8,10-12,14,17,33H,5-7,9H2,1-2H3,(H2,26,27,28,30)/t10-,11+,12+,14+,17-/m0/s1
InChIKeyOYJPGJQHLOGKHF-DEZBFEMFSA-N
MW550.47 g/mol
LogP4.01
Rot. Bonds5

About [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate

[(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate (PubChem CID 118643747) has the molecular formula C23H25Cl2N7O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate
PubChem CID118643747
Molecular FormulaC23H25Cl2N7O3S
Molecular Weight550.47 g/mol
Exact Mass549.11
IUPAC Name[(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@@H]1[C@H](Nc2c(Cl)cnc3nc(-c4sc(N5CC[C@@H](O)C5)nc4Cl)[nH]c23)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C23H25Cl2N7O3S/c1-31(2)23(34)35-17-11-4-3-10(7-11)14(17)27-15-13(24)8-26-20-16(15)28-21(30-20)18-19(25)29-22(36-18)32-6-5-12(33)9-32/h3-4,8,10-12,14,17,33H,5-7,9H2,1-2H3,(H2,26,27,28,30)/t10-,11+,12+,14+,17-/m0/s1
InChIKeyOYJPGJQHLOGKHF-DEZBFEMFSA-N
XLogP4.01
TPSA119.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.47
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate?
The IUPAC name of [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate (CID 118643747) is [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate.
What is the SMILES notation for [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate?
The canonical SMILES for [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@@H]1[C@H](Nc2c(Cl)cnc3nc(-c4sc(N5CC[C@@H](O)C5)nc4Cl)[nH]c23)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate?
The InChIKey is OYJPGJQHLOGKHF-DEZBFEMFSA-N. The full InChI is InChI=1S/C23H25Cl2N7O3S/c1-31(2)23(34)35-17-11-4-3-10(7-11)14(17)27-15-13(24)8-26-20-16(15)28-21(30-20)18-19(25)29-22(36-18)32-6-5-12(33)9-32/h3-4,8,10-12,14,17,33H,5-7,9H2,1-2H3,(H2,26,27,28,30)/t10-,11+,12+,14+,17-/m0/s1.
What are the key properties of [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate?
[(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate has a molecular weight of 550.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate is sourced from PubChem (CID 118643747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).