(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one

C25H22ClFN6O — CID 158175417

About (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one (PubChem CID 158175417) has the molecular formula C25H22ClFN6O and a molecular weight of 476.94 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one
• PubChem CID: 158175417
• Molecular Formula: C25H22ClFN6O
• Molecular Weight: 476.94 g/mol
• Exact Mass: 476.15
• IUPAC Name: (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one
• SMILES: C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)CCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C25H22ClFN6O/c1-14(22(34)8-4-5-15-10-28-21-7-3-2-6-17(15)21)32-25-20(27)13-31-24(33-25)19-12-30-23-18(19)9-16(26)11-29-23/h2-3,6-7,9-14,28H,4-5,8H2,1H3,(H,29,30)(H,31,32,33)/t14-/m0/s1
• InChIKey: FXYBVXNIBLHEHF-AWEZNQCLSA-N
• XLogP: 5.69
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one?

The IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one (CID 158175417) is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one.

What is the SMILES notation for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one?

The canonical SMILES for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one is C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)CCCc1c[nH]c2ccccc12.

What is the InChIKey of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one?

The InChIKey is FXYBVXNIBLHEHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H22ClFN6O/c1-14(22(34)8-4-5-15-10-28-21-7-3-2-6-17(15)21)32-25-20(27)13-31-24(33-25)19-12-30-23-18(19)9-16(26)11-29-23/h2-3,6-7,9-14,28H,4-5,8H2,1H3,(H,29,30)(H,31,32,33)/t14-/m0/s1.

What are the key properties of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one?

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one has a molecular weight of 476.94 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-(1H-indol-3-yl)hexan-3-one is sourced from PubChem (CID 158175417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).