(1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C28H26Cl2FN5O2 — CID 175263320

About (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 175263320) has the molecular formula C28H26Cl2FN5O2 and a molecular weight of 554.45 g/mol. Its IUPAC name is (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 175263320
• Molecular Formula: C28H26Cl2FN5O2
• Molecular Weight: 554.45 g/mol
• Exact Mass: 553.14
• IUPAC Name: (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: CC(C)(C)[C@]12CC[C@@H](CN(c3nc(Cl)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C1)N2C(=O)O
• InChI: InChI=1S/C28H26Cl2FN5O2/c1-27(2,3)28-11-10-16(36(28)26(37)38)13-35(14-28)24-18-12-32-22(21(31)23(18)33-25(30)34-24)17-8-4-6-15-7-5-9-19(29)20(15)17/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,37,38)/t16-,28-/m0/s1
• InChIKey: ZCSCSAMBIJYOSP-OLRZCDJHSA-N
• XLogP: 7.04
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 175263320) is (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CC(C)(C)[C@]12CC[C@@H](CN(c3nc(Cl)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C1)N2C(=O)O.

What is the InChIKey of (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is ZCSCSAMBIJYOSP-OLRZCDJHSA-N. The full InChI is InChI=1S/C28H26Cl2FN5O2/c1-27(2,3)28-11-10-16(36(28)26(37)38)13-35(14-28)24-18-12-32-22(21(31)23(18)33-25(30)34-24)17-8-4-6-15-7-5-9-19(29)20(15)17/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,37,38)/t16-,28-/m0/s1.

What are the key properties of (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

(1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 554.45 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-1-tert-butyl-3-[2-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 175263320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).