1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate

C27H23F4N5O4 — CID 89497388

About 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate

1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate (PubChem CID 89497388) has the molecular formula C27H23F4N5O4 and a molecular weight of 557.50 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate.

Molecular Properties

• Compound Name: 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
• PubChem CID: 89497388
• Molecular Formula: C27H23F4N5O4
• Molecular Weight: 557.50 g/mol
• Exact Mass: 557.17
• IUPAC Name: 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
• SMILES: O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cc2)CCOC1)Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C27H23F4N5O4/c28-18-3-6-22(21(12-18)27(29,30)31)35-19-4-1-16(2-5-19)13-34-24(37)26(8-10-39-15-26)36-25(38)40-20-11-17-7-9-32-23(17)33-14-20/h1-7,9,11-12,14,35H,8,10,13,15H2,(H,32,33)(H,34,37)(H,36,38)/t26-/m0/s1
• InChIKey: SVXOVXWOMBCKJT-SANMLTNESA-N
• XLogP: 5.03
• TPSA: 117.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate?

The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate (CID 89497388) is 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate.

What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate?

The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate is O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cc2)CCOC1)Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate?

The InChIKey is SVXOVXWOMBCKJT-SANMLTNESA-N. The full InChI is InChI=1S/C27H23F4N5O4/c28-18-3-6-22(21(12-18)27(29,30)31)35-19-4-1-16(2-5-19)13-34-24(37)26(8-10-39-15-26)36-25(38)40-20-11-17-7-9-32-23(17)33-14-20/h1-7,9,11-12,14,35H,8,10,13,15H2,(H,32,33)(H,34,37)(H,36,38)/t26-/m0/s1.

What are the key properties of 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate?

1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate has a molecular weight of 557.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 89497388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).