1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile

C51H41FN14O2 — CID 145344027

IUPAC1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCCCn1cc(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccc(Cn4nccc4Nc4nccc(-c5cc(C#N)c6c(c5)CCN6C(=O)c5ccccc5)n4)cc3F)n2)cn1
InChIInChI=1S/C51H41FN14O2/c1-2-18-63-31-41(29-58-63)59-50-55-15-10-43(60-50)37-22-35-13-19-64(47(35)39(24-37)27-53)46(67)26-34-9-8-32(21-42(34)52)30-66-45(12-17-57-66)62-51-56-16-11-44(61-51)38-23-36-14-20-65(48(36)40(25-38)28-54)49(68)33-6-4-3-5-7-33/h3-12,15-17,21-25,29,31H,2,13-14,18-20,26,30H2,1H3,(H,55,59,60)(H,56,61,62)
InChIKeyIWIDUKSALAXCRQ-UHFFFAOYSA-N
MW900.98 g/mol
LogP8.16
Rot. Bonds13

About 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile

1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 145344027) has the molecular formula C51H41FN14O2 and a molecular weight of 900.98 g/mol. Its IUPAC name is 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
PubChem CID145344027
Molecular FormulaC51H41FN14O2
Molecular Weight900.98 g/mol
Exact Mass900.35
IUPAC Name1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCCCn1cc(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccc(Cn4nccc4Nc4nccc(-c5cc(C#N)c6c(c5)CCN6C(=O)c5ccccc5)n4)cc3F)n2)cn1
InChIInChI=1S/C51H41FN14O2/c1-2-18-63-31-41(29-58-63)59-50-55-15-10-43(60-50)37-22-35-13-19-64(47(35)39(24-37)27-53)46(67)26-34-9-8-32(21-42(34)52)30-66-45(12-17-57-66)62-51-56-16-11-44(61-51)38-23-36-14-20-65(48(36)40(25-38)28-54)49(68)33-6-4-3-5-7-33/h3-12,15-17,21-25,29,31H,2,13-14,18-20,26,30H2,1H3,(H,55,59,60)(H,56,61,62)
InChIKeyIWIDUKSALAXCRQ-UHFFFAOYSA-N
XLogP8.16
TPSA199.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.98
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile with MolForge

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Related Compounds

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4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
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4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (CID 145344027) is 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is CCCn1cc(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccc(Cn4nccc4Nc4nccc(-c5cc(C#N)c6c(c5)CCN6C(=O)c5ccccc5)n4)cc3F)n2)cn1.
What is the InChIKey of 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is IWIDUKSALAXCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41FN14O2/c1-2-18-63-31-41(29-58-63)59-50-55-15-10-43(60-50)37-22-35-13-19-64(47(35)39(24-37)27-53)46(67)26-34-9-8-32(21-42(34)52)30-66-45(12-17-57-66)62-51-56-16-11-44(61-51)38-23-36-14-20-65(48(36)40(25-38)28-54)49(68)33-6-4-3-5-7-33/h3-12,15-17,21-25,29,31H,2,13-14,18-20,26,30H2,1H3,(H,55,59,60)(H,56,61,62).
What are the key properties of 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 900.98 g/mol, XLogP of 8.16, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[5-[[4-(1-benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145344027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).