(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol

C31H32FN5O — CID 72944326

About (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol

(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol (PubChem CID 72944326) has the molecular formula C31H32FN5O and a molecular weight of 509.63 g/mol. Its IUPAC name is (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol
• PubChem CID: 72944326
• Molecular Formula: C31H32FN5O
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.26
• IUPAC Name: (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol
• SMILES: C[C@H](O)CN1CCC(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cc2)CC1
• InChI: InChI=1S/C31H32FN5O/c1-21(38)18-36-11-9-25(10-12-36)23-5-7-24(8-6-23)26-14-29-30(17-34-31(29)33-15-26)27-16-35-37(20-27)19-22-3-2-4-28(32)13-22/h2-8,13-17,20-21,25,38H,9-12,18-19H2,1H3,(H,33,34)/t21-/m0/s1
• InChIKey: DAFMLSCZKGULFR-NRFANRHFSA-N
• XLogP: 5.84
• TPSA: 69.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol (CID 72944326) is (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol is C[C@H](O)CN1CCC(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cc2)CC1.

What is the InChIKey of (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol?

The InChIKey is DAFMLSCZKGULFR-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32FN5O/c1-21(38)18-36-11-9-25(10-12-36)23-5-7-24(8-6-23)26-14-29-30(17-34-31(29)33-15-26)27-16-35-37(20-27)19-22-3-2-4-28(32)13-22/h2-8,13-17,20-21,25,38H,9-12,18-19H2,1H3,(H,33,34)/t21-/m0/s1.

What are the key properties of (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol?

(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol has a molecular weight of 509.63 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 72944326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).