N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C31H28FN7O3 — CID 139581598

About N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139581598) has the molecular formula C31H28FN7O3 and a molecular weight of 565.61 g/mol. Its IUPAC name is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• PubChem CID: 139581598
• Molecular Formula: C31H28FN7O3
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.22
• IUPAC Name: N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• SMILES: COc1cc(-n2ccc3c(N4C[C@@H]5C[C@H]4CN5)c(NC(=O)c4ccnc(-c5c(F)cccc5OC)n4)ccc32)ccn1
• InChI: InChI=1S/C31H28FN7O3/c1-41-26-5-3-4-22(32)28(26)30-34-12-9-24(36-30)31(40)37-23-6-7-25-21(29(23)39-17-18-14-20(39)16-35-18)10-13-38(25)19-8-11-33-27(15-19)42-2/h3-13,15,18,20,35H,14,16-17H2,1-2H3,(H,37,40)/t18-,20-/m0/s1
• InChIKey: VXOWXQPAMMULJU-ICSRJNTNSA-N
• XLogP: 4.44
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139581598) is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cc(-n2ccc3c(N4C[C@@H]5C[C@H]4CN5)c(NC(=O)c4ccnc(-c5c(F)cccc5OC)n4)ccc32)ccn1.

What is the InChIKey of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The InChIKey is VXOWXQPAMMULJU-ICSRJNTNSA-N. The full InChI is InChI=1S/C31H28FN7O3/c1-41-26-5-3-4-22(32)28(26)30-34-12-9-24(36-30)31(40)37-23-6-7-25-21(29(23)39-17-18-14-20(39)16-35-18)10-13-38(25)19-8-11-33-27(15-19)42-2/h3-13,15,18,20,35H,14,16-17H2,1-2H3,(H,37,40)/t18-,20-/m0/s1.

What are the key properties of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)indol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139581598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).