3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol

C23H22ClF3N4O3 — CID 58516022

About 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol

3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol (PubChem CID 58516022) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol
• PubChem CID: 58516022
• Molecular Formula: C23H22ClF3N4O3
• Molecular Weight: 494.90 g/mol
• Exact Mass: 494.13
• IUPAC Name: 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol
• SMILES: Cc1nn(CC(O)CO)cc1-c1cnc2[nH]cc([C@H](C)c3c(OC(F)F)ccc(F)c3Cl)c2c1
• InChI: InChI=1S/C23H22ClF3N4O3/c1-11(20-19(34-23(26)27)4-3-18(25)21(20)24)16-7-29-22-15(16)5-13(6-28-22)17-9-31(30-12(17)2)8-14(33)10-32/h3-7,9,11,14,23,32-33H,8,10H2,1-2H3,(H,28,29)/t11-,14?/m0/s1
• InChIKey: RYRQZTDJIVHXPW-ZSOXZCCMSA-N
• XLogP: 4.63
• TPSA: 96.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.90
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol?

The IUPAC name of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol (CID 58516022) is 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol is Cc1nn(CC(O)CO)cc1-c1cnc2[nH]cc([C@H](C)c3c(OC(F)F)ccc(F)c3Cl)c2c1.

What is the InChIKey of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol?

The InChIKey is RYRQZTDJIVHXPW-ZSOXZCCMSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c1-11(20-19(34-23(26)27)4-3-18(25)21(20)24)16-7-29-22-15(16)5-13(6-28-22)17-9-31(30-12(17)2)8-14(33)10-32/h3-7,9,11,14,23,32-33H,8,10H2,1-2H3,(H,28,29)/t11-,14?/m0/s1.

What are the key properties of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol?

3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol has a molecular weight of 494.90 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 58516022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).