5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C34H31F3N6O3 — CID 71204521

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(CN3CCOCC3)nc3ccccc32)ccc1F
InChIInChI=1S/C34H31F3N6O3/c35-23-14-21(15-24(36)18-23)16-29(33-25(4-3-9-39-33)22-7-8-27(37)26(17-22)34(38)45)41-32(44)20-43-30-6-2-1-5-28(30)40-31(43)19-42-10-12-46-13-11-42/h1-9,14-15,17-18,29H,10-13,16,19-20H2,(H2,38,45)(H,41,44)/t29-/m0/s1
InChIKeyCWFLWQGCXPKOOV-LJAQVGFWSA-N
MW628.66 g/mol
LogP4.55
Rot. Bonds10

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71204521) has the molecular formula C34H31F3N6O3 and a molecular weight of 628.66 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71204521
Molecular FormulaC34H31F3N6O3
Molecular Weight628.66 g/mol
Exact Mass628.24
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(CN3CCOCC3)nc3ccccc32)ccc1F
InChIInChI=1S/C34H31F3N6O3/c35-23-14-21(15-24(36)18-23)16-29(33-25(4-3-9-39-33)22-7-8-27(37)26(17-22)34(38)45)41-32(44)20-43-30-6-2-1-5-28(30)40-31(43)19-42-10-12-46-13-11-42/h1-9,14-15,17-18,29H,10-13,16,19-20H2,(H2,38,45)(H,41,44)/t29-/m0/s1
InChIKeyCWFLWQGCXPKOOV-LJAQVGFWSA-N
XLogP4.55
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.66
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71204521) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(CN3CCOCC3)nc3ccccc32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is CWFLWQGCXPKOOV-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H31F3N6O3/c35-23-14-21(15-24(36)18-23)16-29(33-25(4-3-9-39-33)22-7-8-27(37)26(17-22)34(38)45)41-32(44)20-43-30-6-2-1-5-28(30)40-31(43)19-42-10-12-46-13-11-42/h1-9,14-15,17-18,29H,10-13,16,19-20H2,(H2,38,45)(H,41,44)/t29-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 628.66 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71204521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).