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

C34H36F2N4O5 — CID 71258326

IUPAC(2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCc3ccc(F)c(C4CC4)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H36F2N4O5/c1-17-21-7-6-12-44-30(21)25(36)14-22(17)29-28(31(33(42)43)45-34(3,4)5)18(2)38-27-15-26(39-40(27)29)32(41)37-16-19-8-11-24(35)23(13-19)20-9-10-20/h8,11,13-15,20,31H,6-7,9-10,12,16H2,1-5H3,(H,37,41)(H,42,43)/t31-/m0/s1
InChIKeyDJQXAEISYNKEFH-HKBQPEDESA-N
MW618.68 g/mol
LogP6.36
Rot. Bonds8

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

(2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71258326) has the molecular formula C34H36F2N4O5 and a molecular weight of 618.68 g/mol. Its IUPAC name is (2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71258326
Molecular FormulaC34H36F2N4O5
Molecular Weight618.68 g/mol
Exact Mass618.27
IUPAC Name(2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCc3ccc(F)c(C4CC4)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H36F2N4O5/c1-17-21-7-6-12-44-30(21)25(36)14-22(17)29-28(31(33(42)43)45-34(3,4)5)18(2)38-27-15-26(39-40(27)29)32(41)37-16-19-8-11-24(35)23(13-19)20-9-10-20/h8,11,13-15,20,31H,6-7,9-10,12,16H2,1-5H3,(H,37,41)(H,42,43)/t31-/m0/s1
InChIKeyDJQXAEISYNKEFH-HKBQPEDESA-N
XLogP6.36
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-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-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71258326) is (2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(C(=O)NCc3ccc(F)c(C4CC4)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DJQXAEISYNKEFH-HKBQPEDESA-N. The full InChI is InChI=1S/C34H36F2N4O5/c1-17-21-7-6-12-44-30(21)25(36)14-22(17)29-28(31(33(42)43)45-34(3,4)5)18(2)38-27-15-26(39-40(27)29)32(41)37-16-19-8-11-24(35)23(13-19)20-9-10-20/h8,11,13-15,20,31H,6-7,9-10,12,16H2,1-5H3,(H,37,41)(H,42,43)/t31-/m0/s1.
What are the key properties of (2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 618.68 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71258326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).