3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C32H33F2N5O4 — CID 59460839

IUPAC3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=C(OC(C)(C)C)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC)c2)nc2c(F)cnn12
InChIInChI=1S/C32H33F2N5O4/c1-17-20(18(2)43-32(3,4)5)8-9-22-21(17)10-12-25(22)38-31(41)27-14-26(37-29-24(34)16-36-39(27)29)30(40)35-15-19-7-11-23(33)28(13-19)42-6/h7-9,11,13-14,16,25H,2,10,12,15H2,1,3-6H3,(H,35,40)(H,38,41)/t25-/m0/s1
InChIKeyKPKQZNAZHPWYBZ-VWLOTQADSA-N
MW589.64 g/mol
LogP5.46
Rot. Bonds8

About 3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460839) has the molecular formula C32H33F2N5O4 and a molecular weight of 589.64 g/mol. Its IUPAC name is 3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-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-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460839
Molecular FormulaC32H33F2N5O4
Molecular Weight589.64 g/mol
Exact Mass589.25
IUPAC Name3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=C(OC(C)(C)C)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC)c2)nc2c(F)cnn12
InChIInChI=1S/C32H33F2N5O4/c1-17-20(18(2)43-32(3,4)5)8-9-22-21(17)10-12-25(22)38-31(41)27-14-26(37-29-24(34)16-36-39(27)29)30(40)35-15-19-7-11-23(33)28(13-19)42-6/h7-9,11,13-14,16,25H,2,10,12,15H2,1,3-6H3,(H,35,40)(H,38,41)/t25-/m0/s1
InChIKeyKPKQZNAZHPWYBZ-VWLOTQADSA-N
XLogP5.46
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-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-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460839) is 3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-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-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-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-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=C(OC(C)(C)C)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC)c2)nc2c(F)cnn12.
What is the InChIKey of 3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is KPKQZNAZHPWYBZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H33F2N5O4/c1-17-20(18(2)43-32(3,4)5)8-9-22-21(17)10-12-25(22)38-31(41)27-14-26(37-29-24(34)16-36-39(27)29)30(40)35-15-19-7-11-23(33)28(13-19)42-6/h7-9,11,13-14,16,25H,2,10,12,15H2,1,3-6H3,(H,35,40)(H,38,41)/t25-/m0/s1.
What are the key properties of 3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 589.64 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-N-[(4-fluoro-3-methoxyphenyl)methyl]-7-N-[(1S)-4-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).