(1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H20ClN5O2 — CID 90665978

IUPAC(1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccc(-c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1
InChIInChI=1S/C21H20ClN5O2/c1-29-13-6-4-10(5-7-13)20-26-18-17(14(22)9-24-21(18)27-20)25-16-12-3-2-11(8-12)15(16)19(23)28/h2-7,9,11-12,15-16H,8H2,1H3,(H2,23,28)(H2,24,25,26,27)/t11-,12+,15+,16-/m1/s1
InChIKeyUGFYGSOOQYVZEY-GUYJKWIASA-N
MW409.88 g/mol
LogP3.37
Rot. Bonds5

About (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 90665978) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID90665978
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name(1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccc(-c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1
InChIInChI=1S/C21H20ClN5O2/c1-29-13-6-4-10(5-7-13)20-26-18-17(14(22)9-24-21(18)27-20)25-16-12-3-2-11(8-12)15(16)19(23)28/h2-7,9,11-12,15-16H,8H2,1H3,(H2,23,28)(H2,24,25,26,27)/t11-,12+,15+,16-/m1/s1
InChIKeyUGFYGSOOQYVZEY-GUYJKWIASA-N
XLogP3.37
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 90665978) is (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1ccc(-c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1.
What is the InChIKey of (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is UGFYGSOOQYVZEY-GUYJKWIASA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-29-13-6-4-10(5-7-13)20-26-18-17(14(22)9-24-21(18)27-20)25-16-12-3-2-11(8-12)15(16)19(23)28/h2-7,9,11-12,15-16H,8H2,1H3,(H2,23,28)(H2,24,25,26,27)/t11-,12+,15+,16-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 409.88 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 90665978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).