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

C24H24F3N5O4 — CID 172554836

IUPAC(2S)-N-[(3S)-5-amino-1-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C[C@@H](C#Cc1ncc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H24F3N5O4/c25-24(26,27)36-17-6-3-15(4-7-17)23(9-10-23)22(35)32-13-1-2-18(32)21(34)31-16(14-19(28)33)5-8-20-29-11-12-30-20/h3-4,6-7,11-12,16,18H,1-2,9-10,13-14H2,(H2,28,33)(H,29,30)(H,31,34)/t16-,18+/m1/s1
InChIKeyPOYWQUCOURIZCS-AEFFLSMTSA-N
MW503.48 g/mol
LogP1.74
Rot. Bonds7

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

(2S)-N-[(3S)-5-amino-1-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 172554836) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-amino-1-(1H-imidazol-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-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID172554836
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Name(2S)-N-[(3S)-5-amino-1-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C[C@@H](C#Cc1ncc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H24F3N5O4/c25-24(26,27)36-17-6-3-15(4-7-17)23(9-10-23)22(35)32-13-1-2-18(32)21(34)31-16(14-19(28)33)5-8-20-29-11-12-30-20/h3-4,6-7,11-12,16,18H,1-2,9-10,13-14H2,(H2,28,33)(H,29,30)(H,31,34)/t16-,18+/m1/s1
InChIKeyPOYWQUCOURIZCS-AEFFLSMTSA-N
XLogP1.74
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1H-imidazol-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-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 172554836) is (2S)-N-[(3S)-5-amino-1-(1H-imidazol-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-(1H-imidazol-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-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is NC(=O)C[C@@H](C#Cc1ncc[nH]1)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-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is POYWQUCOURIZCS-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c25-24(26,27)36-17-6-3-15(4-7-17)23(9-10-23)22(35)32-13-1-2-18(32)21(34)31-16(14-19(28)33)5-8-20-29-11-12-30-20/h3-4,6-7,11-12,16,18H,1-2,9-10,13-14H2,(H2,28,33)(H,29,30)(H,31,34)/t16-,18+/m1/s1.
What are the key properties of (2S)-N-[(3S)-5-amino-1-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-5-amino-1-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 503.48 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-amino-1-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172554836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).