tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate

C31H25BrF5N5O4 — CID 175537047

About tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate

tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate (PubChem CID 175537047) has the molecular formula C31H25BrF5N5O4 and a molecular weight of 706.47 g/mol. Its IUPAC name is tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate
• PubChem CID: 175537047
• Molecular Formula: C31H25BrF5N5O4
• Molecular Weight: 706.47 g/mol
• Exact Mass: 705.10
• IUPAC Name: tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cnc(-c2c(Br)c3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)c(F)c2)c(F)c1
• InChI: InChI=1S/C31H25BrF5N5O4/c1-31(2,3)46-30(43)41-17-11-20(34)23(38-13-17)25-22(32)24-26(29(40-15-39-24)45-28(37)27(35)36)42(25)18-9-10-21(19(33)12-18)44-14-16-7-5-4-6-8-16/h4-13,15,27-28H,14H2,1-3H3,(H,41,43)
• InChIKey: KTNAELVTGHFRJD-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.47
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate (CID 175537047) is tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cnc(-c2c(Br)c3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)c(F)c2)c(F)c1.

What is the InChIKey of tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate?

The InChIKey is KTNAELVTGHFRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrF5N5O4/c1-31(2,3)46-30(43)41-17-11-20(34)23(38-13-17)25-22(32)24-26(29(40-15-39-24)45-28(37)27(35)36)42(25)18-9-10-21(19(33)12-18)44-14-16-7-5-4-6-8-16/h4-13,15,27-28H,14H2,1-3H3,(H,41,43).

What are the key properties of tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate?

tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate has a molecular weight of 706.47 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate is sourced from PubChem (CID 175537047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).