[4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone

C31H31FIN9O — CID 176699248

About [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone

[4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 176699248) has the molecular formula C31H31FIN9O and a molecular weight of 691.55 g/mol. Its IUPAC name is [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone
• PubChem CID: 176699248
• Molecular Formula: C31H31FIN9O
• Molecular Weight: 691.55 g/mol
• Exact Mass: 691.17
• IUPAC Name: [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone
• SMILES: Nc1ncccc1-c1nc2ccc(-n3cccn3)nc2n1-c1ccc2c(c1)CI(F)[C@@H]2NC1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C31H31FIN9O/c32-33-18-20-17-22(6-7-23(20)27(33)37-21-10-15-40(16-11-21)31(43)19-4-5-19)42-29(24-3-1-12-35-28(24)34)38-25-8-9-26(39-30(25)42)41-14-2-13-36-41/h1-3,6-9,12-14,17,19,21,27,37H,4-5,10-11,15-16,18H2,(H2,34,35)/t27-/m1/s1
• InChIKey: YEWHMIYTTQSOKZ-HHHXNRCGSA-N
• XLogP: 5.14
• TPSA: 119.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone?

The IUPAC name of [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone (CID 176699248) is [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone.

What is the SMILES notation for [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone?

The canonical SMILES for [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone is Nc1ncccc1-c1nc2ccc(-n3cccn3)nc2n1-c1ccc2c(c1)CI(F)[C@@H]2NC1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone?

The InChIKey is YEWHMIYTTQSOKZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H31FIN9O/c32-33-18-20-17-22(6-7-23(20)27(33)37-21-10-15-40(16-11-21)31(43)19-4-5-19)42-29(24-3-1-12-35-28(24)34)38-25-8-9-26(39-30(25)42)41-14-2-13-36-41/h1-3,6-9,12-14,17,19,21,27,37H,4-5,10-11,15-16,18H2,(H2,34,35)/t27-/m1/s1.

What are the key properties of [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone?

[4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 691.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S)-6-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2-fluoro-1,3-dihydro-2λ3-benziodol-3-yl]amino]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 176699248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).