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

C19H22FN7O2 — CID 58196868

IUPAC(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@H](Nc1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C19H22FN7O2/c1-10(11-2-3-11)22-18-24-16-13(6-12-7-15(28)23-17(12)29)8-21-27(16)19(25-18)26-5-4-14(20)9-26/h6,8,10-11,14H,2-5,7,9H2,1H3,(H,22,24)(H,23,28,29)/b12-6+/t10-,14-/m0/s1
InChIKeyCHBSRSIQYJSKFU-BKFWAJFMSA-N
MW399.43 g/mol
LogP1.31
Rot. Bonds5

About (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]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-[[(1S)-1-cyclopropylethyl]amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196868) has the molecular formula C19H22FN7O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]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-[[(1S)-1-cyclopropylethyl]amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196868
Molecular FormulaC19H22FN7O2
Molecular Weight399.43 g/mol
Exact Mass399.18
IUPAC Name(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@H](Nc1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C19H22FN7O2/c1-10(11-2-3-11)22-18-24-16-13(6-12-7-15(28)23-17(12)29)8-21-27(16)19(25-18)26-5-4-14(20)9-26/h6,8,10-11,14H,2-5,7,9H2,1H3,(H,22,24)(H,23,28,29)/b12-6+/t10-,14-/m0/s1
InChIKeyCHBSRSIQYJSKFU-BKFWAJFMSA-N
XLogP1.31
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
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-[[(1S)-1-cyclopropylethyl]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-[[(1S)-1-cyclopropylethyl]amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196868) is (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]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-[[(1S)-1-cyclopropylethyl]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-[[(1S)-1-cyclopropylethyl]amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is C[C@H](Nc1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1.
What is the InChIKey of (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]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 CHBSRSIQYJSKFU-BKFWAJFMSA-N. The full InChI is InChI=1S/C19H22FN7O2/c1-10(11-2-3-11)22-18-24-16-13(6-12-7-15(28)23-17(12)29)8-21-27(16)19(25-18)26-5-4-14(20)9-26/h6,8,10-11,14H,2-5,7,9H2,1H3,(H,22,24)(H,23,28,29)/b12-6+/t10-,14-/m0/s1.
What are the key properties of (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]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-[[(1S)-1-cyclopropylethyl]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 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]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 58196868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).