5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H30F3N5O2 — CID 71204501

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccnc1C(C)C
InChIInChI=1S/C30H30F3N5O2/c1-4-26(38-11-10-36-29(38)17(2)3)30(40)37-25(14-18-12-20(31)16-21(32)13-18)27-22(6-5-9-35-27)19-7-8-24(33)23(15-19)28(34)39/h5-13,15-17,25-26H,4,14H2,1-3H3,(H2,34,39)(H,37,40)/t25-,26?/m0/s1
InChIKeyIWCYZXDVOBRSRC-PMCHYTPCSA-N
MW549.60 g/mol
LogP5.64
Rot. Bonds10

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71204501) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71204501
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccnc1C(C)C
InChIInChI=1S/C30H30F3N5O2/c1-4-26(38-11-10-36-29(38)17(2)3)30(40)37-25(14-18-12-20(31)16-21(32)13-18)27-22(6-5-9-35-27)19-7-8-24(33)23(15-19)28(34)39/h5-13,15-17,25-26H,4,14H2,1-3H3,(H2,34,39)(H,37,40)/t25-,26?/m0/s1
InChIKeyIWCYZXDVOBRSRC-PMCHYTPCSA-N
XLogP5.64
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71204501) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccnc1C(C)C.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is IWCYZXDVOBRSRC-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-4-26(38-11-10-36-29(38)17(2)3)30(40)37-25(14-18-12-20(31)16-21(32)13-18)27-22(6-5-9-35-27)19-7-8-24(33)23(15-19)28(34)39/h5-13,15-17,25-26H,4,14H2,1-3H3,(H2,34,39)(H,37,40)/t25-,26?/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 549.60 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71204501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).