N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide

C36H43F2N5O2 — CID 149278221

About N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide

N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide (PubChem CID 149278221) has the molecular formula C36H43F2N5O2 and a molecular weight of 615.77 g/mol. Its IUPAC name is N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
• PubChem CID: 149278221
• Molecular Formula: C36H43F2N5O2
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.34
• IUPAC Name: N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
• SMILES: O=C(NC1NCc2ccc(Cc3cc(F)cc(F)c3)cc21)c1ccc(N2CCC[C@H]2CN2CCCC2)cc1NC1CCOCC1
• InChI: InChI=1S/C36H43F2N5O2/c37-27-17-25(18-28(38)20-27)16-24-5-6-26-22-39-35(33(26)19-24)41-36(44)32-8-7-30(21-34(32)40-29-9-14-45-15-10-29)43-13-3-4-31(43)23-42-11-1-2-12-42/h5-8,17-21,29,31,35,39-40H,1-4,9-16,22-23H2,(H,41,44)/t31-,35?/m0/s1
• InChIKey: XSKYQDWMMXPBIA-MWGAKABSSA-N
• XLogP: 5.74
• TPSA: 68.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?

The IUPAC name of N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide (CID 149278221) is N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide.

What is the SMILES notation for N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?

The canonical SMILES for N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide is O=C(NC1NCc2ccc(Cc3cc(F)cc(F)c3)cc21)c1ccc(N2CCC[C@H]2CN2CCCC2)cc1NC1CCOCC1.

What is the InChIKey of N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?

The InChIKey is XSKYQDWMMXPBIA-MWGAKABSSA-N. The full InChI is InChI=1S/C36H43F2N5O2/c37-27-17-25(18-28(38)20-27)16-24-5-6-26-22-39-35(33(26)19-24)41-36(44)32-8-7-30(21-34(32)40-29-9-14-45-15-10-29)43-13-3-4-31(43)23-42-11-1-2-12-42/h5-8,17-21,29,31,35,39-40H,1-4,9-16,22-23H2,(H,41,44)/t31-,35?/m0/s1.

What are the key properties of N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?

N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide has a molecular weight of 615.77 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-isoindol-1-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 149278221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).