N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide

C28H37F2N5O3 — CID 163793916

IUPACN-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
SMILESCC(C)C1CC1C(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)N[C@@H](C)C1=NCC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C28H37F2N5O3/c1-15(2)20-12-21(20)27(37)34-23(13-25(36)35-10-6-5-7-16(35)3)28(38)32-17(4)26-31-14-24(33-26)19-9-8-18(29)11-22(19)30/h8-9,11,15-17,20-21,23H,5-7,10,12-14H2,1-4H3,(H,32,38)(H,34,37)/t16-,17-,20?,21?,23-/m0/s1
InChIKeyMZDBFRNGSHUCKD-OFUSPXKRSA-N
MW529.63 g/mol
LogP3.24
Rot. Bonds9

About N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 163793916) has the molecular formula C28H37F2N5O3 and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
PubChem CID163793916
Molecular FormulaC28H37F2N5O3
Molecular Weight529.63 g/mol
Exact Mass529.29
IUPAC NameN-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
SMILESCC(C)C1CC1C(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)N[C@@H](C)C1=NCC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C28H37F2N5O3/c1-15(2)20-12-21(20)27(37)34-23(13-25(36)35-10-6-5-7-16(35)3)28(38)32-17(4)26-31-14-24(33-26)19-9-8-18(29)11-22(19)30/h8-9,11,15-17,20-21,23H,5-7,10,12-14H2,1-4H3,(H,32,38)(H,34,37)/t16-,17-,20?,21?,23-/m0/s1
InChIKeyMZDBFRNGSHUCKD-OFUSPXKRSA-N
XLogP3.24
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide (CID 163793916) is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide is CC(C)C1CC1C(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)N[C@@H](C)C1=NCC(c2ccc(F)cc2F)=N1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
The InChIKey is MZDBFRNGSHUCKD-OFUSPXKRSA-N. The full InChI is InChI=1S/C28H37F2N5O3/c1-15(2)20-12-21(20)27(37)34-23(13-25(36)35-10-6-5-7-16(35)3)28(38)32-17(4)26-31-14-24(33-26)19-9-8-18(29)11-22(19)30/h8-9,11,15-17,20-21,23H,5-7,10,12-14H2,1-4H3,(H,32,38)(H,34,37)/t16-,17-,20?,21?,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163793916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).