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

C18H18ClN7O — CID 90665984

About (1S,2S,3R,4R)-3-[[6-chloro-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 90665984) has the molecular formula C18H18ClN7O and a molecular weight of 383.84 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[6-chloro-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 90665984
• Molecular Formula: C18H18ClN7O
• Molecular Weight: 383.84 g/mol
• Exact Mass: 383.13
• IUPAC Name: (1S,2S,3R,4R)-3-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: Cn1cc(-c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cn1
• InChI: InChI=1S/C18H18ClN7O/c1-26-7-10(5-22-26)17-24-15-14(11(19)6-21-18(15)25-17)23-13-9-3-2-8(4-9)12(13)16(20)27/h2-3,5-9,12-13H,4H2,1H3,(H2,20,27)(H2,21,23,24,25)/t8-,9+,12+,13-/m1/s1
• InChIKey: DFQHSZGCUSWOHR-FIDNZITISA-N
• XLogP: 2.10
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.84
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[6-chloro-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 90665984) is (1S,2S,3R,4R)-3-[[6-chloro-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cn1cc(-c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cn1.

What is the InChIKey of (1S,2S,3R,4R)-3-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is DFQHSZGCUSWOHR-FIDNZITISA-N. The full InChI is InChI=1S/C18H18ClN7O/c1-26-7-10(5-22-26)17-24-15-14(11(19)6-21-18(15)25-17)23-13-9-3-2-8(4-9)12(13)16(20)27/h2-3,5-9,12-13H,4H2,1H3,(H2,20,27)(H2,21,23,24,25)/t8-,9+,12+,13-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[6-chloro-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 90665984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).