7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C56H50F2N14O6 — CID 90905630

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(/N=C(\N)NC#N)c2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(F)c2)nc2ccnn12
InChIInChI=1S/C29H26FN9O3.C27H24FN5O3/c1-15-19(16(2)40)6-7-21-20(15)8-9-23(21)38-28(42)25-11-24(37-26-22(30)13-35-39(25)26)27(41)33-12-17-4-3-5-18(10-17)36-29(32)34-14-31;1-15-19(16(2)34)6-7-21-20(15)8-9-22(21)32-27(36)24-13-23(31-25-10-11-30-33(24)25)26(35)29-14-17-4-3-5-18(28)12-17/h3-7,10-11,13,23H,8-9,12H2,1-2H3,(H,33,41)(H,38,42)(H3,32,34,36);3-7,10-13,22H,8-9,14H2,1-2H3,(H,29,35)(H,32,36)/t23-;22-/m00/s1
InChIKeyLAFOKVLQZBUELZ-UGHHBTDHSA-N
MW1053.10 g/mol
LogP6.47
Rot. Bonds13

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 90905630) has the molecular formula C56H50F2N14O6 and a molecular weight of 1053.10 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID90905630
Molecular FormulaC56H50F2N14O6
Molecular Weight1053.10 g/mol
Exact Mass1052.40
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(/N=C(\N)NC#N)c2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(F)c2)nc2ccnn12
InChIInChI=1S/C29H26FN9O3.C27H24FN5O3/c1-15-19(16(2)40)6-7-21-20(15)8-9-23(21)38-28(42)25-11-24(37-26-22(30)13-35-39(25)26)27(41)33-12-17-4-3-5-18(10-17)36-29(32)34-14-31;1-15-19(16(2)34)6-7-21-20(15)8-9-22(21)32-27(36)24-13-23(31-25-10-11-30-33(24)25)26(35)29-14-17-4-3-5-18(28)12-17/h3-7,10-11,13,23H,8-9,12H2,1-2H3,(H,33,41)(H,38,42)(H3,32,34,36);3-7,10-13,22H,8-9,14H2,1-2H3,(H,29,35)(H,32,36)/t23-;22-/m00/s1
InChIKeyLAFOKVLQZBUELZ-UGHHBTDHSA-N
XLogP6.47
TPSA285.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.10
LogP ≤ 56.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 90905630) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(/N=C(\N)NC#N)c2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(F)c2)nc2ccnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is LAFOKVLQZBUELZ-UGHHBTDHSA-N. The full InChI is InChI=1S/C29H26FN9O3.C27H24FN5O3/c1-15-19(16(2)40)6-7-21-20(15)8-9-23(21)38-28(42)25-11-24(37-26-22(30)13-35-39(25)26)27(41)33-12-17-4-3-5-18(10-17)36-29(32)34-14-31;1-15-19(16(2)34)6-7-21-20(15)8-9-22(21)32-27(36)24-13-23(31-25-10-11-30-33(24)25)26(35)29-14-17-4-3-5-18(28)12-17/h3-7,10-11,13,23H,8-9,12H2,1-2H3,(H,33,41)(H,38,42)(H3,32,34,36);3-7,10-13,22H,8-9,14H2,1-2H3,(H,29,35)(H,32,36)/t23-;22-/m00/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 1053.10 g/mol, XLogP of 6.47, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 90905630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).