(2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C25H26F3N5O4 — CID 172554822

IUPAC(2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCn1ccnc1C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H26F3N5O4/c1-32-14-12-30-21(32)9-6-17(15-20(29)34)31-22(35)19-3-2-13-33(19)23(36)24(10-11-24)16-4-7-18(8-5-16)37-25(26,27)28/h4-5,7-8,12,14,17,19H,2-3,10-11,13,15H2,1H3,(H2,29,34)(H,31,35)/t17-,19+/m1/s1
InChIKeyASMYKWSCDVRVMD-MJGOQNOKSA-N
MW517.51 g/mol
LogP1.75
Rot. Bonds7

About (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 172554822) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID172554822
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC Name(2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCn1ccnc1C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H26F3N5O4/c1-32-14-12-30-21(32)9-6-17(15-20(29)34)31-22(35)19-3-2-13-33(19)23(36)24(10-11-24)16-4-7-18(8-5-16)37-25(26,27)28/h4-5,7-8,12,14,17,19H,2-3,10-11,13,15H2,1H3,(H2,29,34)(H,31,35)/t17-,19+/m1/s1
InChIKeyASMYKWSCDVRVMD-MJGOQNOKSA-N
XLogP1.75
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 172554822) is (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cn1ccnc1C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is ASMYKWSCDVRVMD-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-32-14-12-30-21(32)9-6-17(15-20(29)34)31-22(35)19-3-2-13-33(19)23(36)24(10-11-24)16-4-7-18(8-5-16)37-25(26,27)28/h4-5,7-8,12,14,17,19H,2-3,10-11,13,15H2,1H3,(H2,29,34)(H,31,35)/t17-,19+/m1/s1.
What are the key properties of (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172554822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).