tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate

C33H36ClFN6O4 — CID 136981884

About tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 136981884) has the molecular formula C33H36ClFN6O4 and a molecular weight of 635.14 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate
• PubChem CID: 136981884
• Molecular Formula: C33H36ClFN6O4
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.25
• IUPAC Name: tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate
• SMILES: CC(C)C(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc1
• InChI: InChI=1S/C33H36ClFN6O4/c1-18(2)30(42)22-16-36-26-10-9-25(19-13-23(34)31(43)24(35)14-19)40-29(26)28(22)38-20-8-11-27(37-15-20)41-12-6-7-21(17-41)39-32(44)45-33(3,4)5/h8-11,13-16,18,21,43H,6-7,12,17H2,1-5H3,(H,36,38)(H,39,44)/t21-/m1/s1
• InChIKey: METMCHWHPQJGKO-OAQYLSRUSA-N
• XLogP: 7.27
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate (CID 136981884) is tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate is CC(C)C(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc1.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?

The InChIKey is METMCHWHPQJGKO-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H36ClFN6O4/c1-18(2)30(42)22-16-36-26-10-9-25(19-13-23(34)31(43)24(35)14-19)40-29(26)28(22)38-20-8-11-27(37-15-20)41-12-6-7-21(17-41)39-32(44)45-33(3,4)5/h8-11,13-16,18,21,43H,6-7,12,17H2,1-5H3,(H,36,38)(H,39,44)/t21-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 635.14 g/mol, XLogP of 7.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(2-methylpropanoyl)-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 136981884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).