3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C30H25F5N6O4 — CID 59461267

IUPAC3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)CNC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C30H25F5N6O4/c1-14(42)11-36-27(43)18-4-5-19-17(15(18)2)6-8-23(19)40-29(45)25-10-24(39-26-22(32)13-38-41(25)26)28(44)37-12-16-3-7-21(31)20(9-16)30(33,34)35/h3-5,7,9-10,13,23H,6,8,11-12H2,1-2H3,(H,36,43)(H,37,44)(H,40,45)/t23-/m0/s1
InChIKeyFRVLXSMDUCFMCA-QHCPKHFHSA-N
MW628.56 g/mol
LogP4.00
Rot. Bonds8

About 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461267) has the molecular formula C30H25F5N6O4 and a molecular weight of 628.56 g/mol. Its IUPAC name is 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461267
Molecular FormulaC30H25F5N6O4
Molecular Weight628.56 g/mol
Exact Mass628.19
IUPAC Name3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)CNC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C30H25F5N6O4/c1-14(42)11-36-27(43)18-4-5-19-17(15(18)2)6-8-23(19)40-29(45)25-10-24(39-26-22(32)13-38-41(25)26)28(44)37-12-16-3-7-21(31)20(9-16)30(33,34)35/h3-5,7,9-10,13,23H,6,8,11-12H2,1-2H3,(H,36,43)(H,37,44)(H,40,45)/t23-/m0/s1
InChIKeyFRVLXSMDUCFMCA-QHCPKHFHSA-N
XLogP4.00
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.56
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461267) is 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)CNC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is FRVLXSMDUCFMCA-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H25F5N6O4/c1-14(42)11-36-27(43)18-4-5-19-17(15(18)2)6-8-23(19)40-29(45)25-10-24(39-26-22(32)13-38-41(25)26)28(44)37-12-16-3-7-21(31)20(9-16)30(33,34)35/h3-5,7,9-10,13,23H,6,8,11-12H2,1-2H3,(H,36,43)(H,37,44)(H,40,45)/t23-/m0/s1.
What are the key properties of 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 628.56 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).