(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H35FN4O5 — CID 66695835

IUPAC(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(-c2cccc(-c3cc4nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5cc(F)c6c(c5C)CCCO6)n4n3)c2)cn1
InChIInChI=1S/C35H35FN4O5/c1-19-24-11-8-14-44-32(24)26(36)16-25(19)31-30(33(34(41)42)45-35(3,4)5)20(2)38-28-17-27(39-40(28)31)22-10-7-9-21(15-22)23-12-13-29(43-6)37-18-23/h7,9-10,12-13,15-18,33H,8,11,14H2,1-6H3,(H,41,42)/t33-/m0/s1
InChIKeyJWXHVBWDIABWMF-XIFFEERXSA-N
MW610.69 g/mol
LogP7.16
Rot. Bonds7

About (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66695835) has the molecular formula C35H35FN4O5 and a molecular weight of 610.69 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66695835
Molecular FormulaC35H35FN4O5
Molecular Weight610.69 g/mol
Exact Mass610.26
IUPAC Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(-c2cccc(-c3cc4nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5cc(F)c6c(c5C)CCCO6)n4n3)c2)cn1
InChIInChI=1S/C35H35FN4O5/c1-19-24-11-8-14-44-32(24)26(36)16-25(19)31-30(33(34(41)42)45-35(3,4)5)20(2)38-28-17-27(39-40(28)31)22-10-7-9-21(15-22)23-12-13-29(43-6)37-18-23/h7,9-10,12-13,15-18,33H,8,11,14H2,1-6H3,(H,41,42)/t33-/m0/s1
InChIKeyJWXHVBWDIABWMF-XIFFEERXSA-N
XLogP7.16
TPSA108.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66695835) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(-c2cccc(-c3cc4nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5cc(F)c6c(c5C)CCCO6)n4n3)c2)cn1.
What is the InChIKey of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JWXHVBWDIABWMF-XIFFEERXSA-N. The full InChI is InChI=1S/C35H35FN4O5/c1-19-24-11-8-14-44-32(24)26(36)16-25(19)31-30(33(34(41)42)45-35(3,4)5)20(2)38-28-17-27(39-40(28)31)22-10-7-9-21(15-22)23-12-13-29(43-6)37-18-23/h7,9-10,12-13,15-18,33H,8,11,14H2,1-6H3,(H,41,42)/t33-/m0/s1.
What are the key properties of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 610.69 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66695835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).