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

C26H29ClN6O3 — CID 71679338

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

(1S,2S,3R,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 71679338) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-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,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 71679338
• Molecular Formula: C26H29ClN6O3
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.20
• IUPAC Name: (1S,2S,3R,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COc1cc(CN2CC[C@@H](O)C2)ccc1-c1nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@@H]3C4)c2[nH]1
• InChI: InChI=1S/C26H29ClN6O3/c1-36-19-8-13(11-33-7-6-16(34)12-33)2-5-17(19)25-31-23-22(18(27)10-29-26(23)32-25)30-21-15-4-3-14(9-15)20(21)24(28)35/h2-5,8,10,14-16,20-21,34H,6-7,9,11-12H2,1H3,(H2,28,35)(H2,29,30,31,32)/t14-,15-,16-,20+,21-/m1/s1
• InChIKey: VKTLNWJFZQZSRY-IULBNUBQSA-N
• XLogP: 2.94
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-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,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 71679338) is (1S,2S,3R,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-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,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-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,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(CN2CC[C@@H](O)C2)ccc1-c1nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@@H]3C4)c2[nH]1.

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

The InChIKey is VKTLNWJFZQZSRY-IULBNUBQSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-36-19-8-13(11-33-7-6-16(34)12-33)2-5-17(19)25-31-23-22(18(27)10-29-26(23)32-25)30-21-15-4-3-14(9-15)20(21)24(28)35/h2-5,8,10,14-16,20-21,34H,6-7,9,11-12H2,1H3,(H2,28,35)(H2,29,30,31,32)/t14-,15-,16-,20+,21-/m1/s1.

What are the key properties of (1S,2S,3R,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,2S,3R,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 71679338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).