3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C40H45F2N9O3 — CID 123578808

IUPAC3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCCc1c(C=C2CCNC2=O)cnn1CC(CCC1CC1)CC1CC1CNc1cc(Nc2cc(F)cc(F)c2)nc2c(C=C3CC(=O)NC3=O)cnn12
InChIInChI=1S/C40H45F2N9O3/c1-2-3-34-29(11-25-8-9-43-39(25)53)20-45-50(34)22-24(7-6-23-4-5-23)10-26-12-28(26)19-44-36-18-35(47-33-16-31(41)15-32(42)17-33)48-38-30(21-46-51(36)38)13-27-14-37(52)49-40(27)54/h11,13,15-18,20-21,23-24,26,28,44H,2-10,12,14,19,22H2,1H3,(H,43,53)(H,47,48)(H,49,52,54)
InChIKeyYFUNWAGPXITHBJ-UHFFFAOYSA-N
MW737.86 g/mol
LogP6.18
Rot. Bonds16

About 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 123578808) has the molecular formula C40H45F2N9O3 and a molecular weight of 737.86 g/mol. Its IUPAC name is 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID123578808
Molecular FormulaC40H45F2N9O3
Molecular Weight737.86 g/mol
Exact Mass737.36
IUPAC Name3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCCc1c(C=C2CCNC2=O)cnn1CC(CCC1CC1)CC1CC1CNc1cc(Nc2cc(F)cc(F)c2)nc2c(C=C3CC(=O)NC3=O)cnn12
InChIInChI=1S/C40H45F2N9O3/c1-2-3-34-29(11-25-8-9-43-39(25)53)20-45-50(34)22-24(7-6-23-4-5-23)10-26-12-28(26)19-44-36-18-35(47-33-16-31(41)15-32(42)17-33)48-38-30(21-46-51(36)38)13-27-14-37(52)49-40(27)54/h11,13,15-18,20-21,23-24,26,28,44H,2-10,12,14,19,22H2,1H3,(H,43,53)(H,47,48)(H,49,52,54)
InChIKeyYFUNWAGPXITHBJ-UHFFFAOYSA-N
XLogP6.18
TPSA147.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.86
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-(4-(4-fluorophenyl)-1-((5-oxo-pyrrolidin-3-yl)methyl)-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)pivalamide
CID 118538832
N-[(1R,2S)-2-fluorocyclopropyl]-5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449637
6-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9513798
N-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 58386336
N-[1-(4-cyclopropyl-2,6-difluorophenyl)-3-piperidin-4-ylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357898
N-[6-[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 90241240
N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 118537129
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(1-((1-methyl-1H-pyrazol-5-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538683
6-cyclopropyl-N-(4-fluorophenyl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 17486554
N-(cyclopropylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134803647
N-ethyl-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyrrolidinecarboxamide
CID 56903213
6-(4-fluorophenyl)-1-methyl-N-(2-methylpropyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134795975

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 123578808) is 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CCCc1c(C=C2CCNC2=O)cnn1CC(CCC1CC1)CC1CC1CNc1cc(Nc2cc(F)cc(F)c2)nc2c(C=C3CC(=O)NC3=O)cnn12.
What is the InChIKey of 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is YFUNWAGPXITHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N9O3/c1-2-3-34-29(11-25-8-9-43-39(25)53)20-45-50(34)22-24(7-6-23-4-5-23)10-26-12-28(26)19-44-36-18-35(47-33-16-31(41)15-32(42)17-33)48-38-30(21-46-51(36)38)13-27-14-37(52)49-40(27)54/h11,13,15-18,20-21,23-24,26,28,44H,2-10,12,14,19,22H2,1H3,(H,43,53)(H,47,48)(H,49,52,54).
What are the key properties of 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 737.86 g/mol, XLogP of 6.18, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[[2-[4-cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 123578808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).