(3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C19H22FN7O2 — CID 67050889

IUPAC(3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCN(c1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C19H22FN7O2/c1-2-26(14-3-4-14)18-23-16-12(7-11-8-15(28)22-17(11)29)9-21-27(16)19(24-18)25-6-5-13(20)10-25/h7,9,13-14H,2-6,8,10H2,1H3,(H,22,28,29)/b11-7+/t13-/m0/s1
InChIKeyGRDZLCWMBMGIIF-HJTPGIPUSA-N
MW399.43 g/mol
LogP1.09
Rot. Bonds5

About (3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67050889) has the molecular formula C19H22FN7O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is (3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67050889
Molecular FormulaC19H22FN7O2
Molecular Weight399.43 g/mol
Exact Mass399.18
IUPAC Name(3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCN(c1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C19H22FN7O2/c1-2-26(14-3-4-14)18-23-16-12(7-11-8-15(28)22-17(11)29)9-21-27(16)19(24-18)25-6-5-13(20)10-25/h7,9,13-14H,2-6,8,10H2,1H3,(H,22,28,29)/b11-7+/t13-/m0/s1
InChIKeyGRDZLCWMBMGIIF-HJTPGIPUSA-N
XLogP1.09
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 67050889) is (3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CCN(c1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1.
What is the InChIKey of (3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GRDZLCWMBMGIIF-HJTPGIPUSA-N. The full InChI is InChI=1S/C19H22FN7O2/c1-2-26(14-3-4-14)18-23-16-12(7-11-8-15(28)22-17(11)29)9-21-27(16)19(24-18)25-6-5-13(20)10-25/h7,9,13-14H,2-6,8,10H2,1H3,(H,22,28,29)/b11-7+/t13-/m0/s1.
What are the key properties of (3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 399.43 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67050889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).