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

C25H24F3N5O4 — CID 169171723

IUPAC(2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C[C@@H](C#Cc1ncccn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H24F3N5O4/c26-25(27,28)37-18-7-4-16(5-8-18)24(10-11-24)23(36)33-14-1-3-19(33)22(35)32-17(15-20(29)34)6-9-21-30-12-2-13-31-21/h2,4-5,7-8,12-13,17,19H,1,3,10-11,14-15H2,(H2,29,34)(H,32,35)/t17-,19+/m1/s1
InChIKeySGWVJBSHJGUQNC-MJGOQNOKSA-N
MW515.49 g/mol
LogP1.81
Rot. Bonds7

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

(2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 169171723) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID169171723
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Name(2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C[C@@H](C#Cc1ncccn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H24F3N5O4/c26-25(27,28)37-18-7-4-16(5-8-18)24(10-11-24)23(36)33-14-1-3-19(33)22(35)32-17(15-20(29)34)6-9-21-30-12-2-13-31-21/h2,4-5,7-8,12-13,17,19H,1,3,10-11,14-15H2,(H2,29,34)(H,32,35)/t17-,19+/m1/s1
InChIKeySGWVJBSHJGUQNC-MJGOQNOKSA-N
XLogP1.81
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 51.81
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-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 169171723) is (2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is NC(=O)C[C@@H](C#Cc1ncccn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is SGWVJBSHJGUQNC-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c26-25(27,28)37-18-7-4-16(5-8-18)24(10-11-24)23(36)33-14-1-3-19(33)22(35)32-17(15-20(29)34)6-9-21-30-12-2-13-31-21/h2,4-5,7-8,12-13,17,19H,1,3,10-11,14-15H2,(H2,29,34)(H,32,35)/t17-,19+/m1/s1.
What are the key properties of (2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-5-amino-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 1.81, 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-5-oxo-1-pyrimidin-2-ylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169171723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).