(3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H23F2N7O3 — CID 58314915

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCN(C(=O)C5CC5(F)F)CC4)nc23)C(=O)N1
InChIInChI=1S/C22H23F2N7O3/c23-22(24)10-15(22)21(34)30-5-3-29(4-6-30)16-9-17(26-14-1-2-14)31-19(27-16)13(11-25-31)7-12-8-18(32)28-20(12)33/h7,9,11,14-15,26H,1-6,8,10H2,(H,28,32,33)/b12-7+
InChIKeyBDHFVDNXBIYDDY-KPKJPENVSA-N
MW471.47 g/mol
LogP1.04
Rot. Bonds5

About (3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314915) has the molecular formula C22H23F2N7O3 and a molecular weight of 471.47 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314915
Molecular FormulaC22H23F2N7O3
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCN(C(=O)C5CC5(F)F)CC4)nc23)C(=O)N1
InChIInChI=1S/C22H23F2N7O3/c23-22(24)10-15(22)21(34)30-5-3-29(4-6-30)16-9-17(26-14-1-2-14)31-19(27-16)13(11-25-31)7-12-8-18(32)28-20(12)33/h7,9,11,14-15,26H,1-6,8,10H2,(H,28,32,33)/b12-7+
InChIKeyBDHFVDNXBIYDDY-KPKJPENVSA-N
XLogP1.04
TPSA111.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.04
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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Related Compounds

(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196492
(3E)-3-[[2-(cyclopropylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196529
(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196551
(3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196562
(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196737
(3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196866
(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
(3E)-3-[[4-(cyclopropylamino)-2-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313703
(3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313733
(3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313759
(3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313790
(3E)-3-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313864

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314915) is (3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCN(C(=O)C5CC5(F)F)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BDHFVDNXBIYDDY-KPKJPENVSA-N. The full InChI is InChI=1S/C22H23F2N7O3/c23-22(24)10-15(22)21(34)30-5-3-29(4-6-30)16-9-17(26-14-1-2-14)31-19(27-16)13(11-25-31)7-12-8-18(32)28-20(12)33/h7,9,11,14-15,26H,1-6,8,10H2,(H,28,32,33)/b12-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 471.47 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).